4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate

C172H209F9N26O21S — CID 158568938

IUPAC4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate
SMILESC=C(C)C[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.C=C(C)C[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.CC(=O)Nc1nc(C)c(C(=O)C[C@@H](C)c2ccc(OC3CCN(c4ncnc(OCC5CC5)c4F)C3)cc2)s1.COC(=O)C[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.C[C@H](CC(=O)N(C)C)c1ccc(OC2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1.C[C@H](CC(=O)N(C)C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.C[C@H](CC(=O)c1cnco1)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C28H32FN5O4S.C25H30F2N2O2.C25H27FN4O4.C24H31FN4O3.C24H30FN3O2.C23H31F2N5O2.C23H28FN3O4/c1-16(12-23(36)25-17(2)32-28(39-25)33-18(3)35)20-6-8-21(9-7-20)38-22-10-11-34(13-22)26-24(29)27(31-15-30-26)37-14-19-4-5-19;1-17(2)12-18(3)19-4-6-21(7-5-19)31-23-10-11-29(15-23)24-9-8-22(14-28-24)30-16-20-13-25(20,26)27;1-16(10-21(31)22-11-27-15-33-22)18-4-6-19(7-5-18)34-20-8-9-30(12-20)24-23(26)25(29-14-28-24)32-13-17-2-3-17;1-16(12-21(30)28(2)3)18-6-8-19(9-7-18)32-20-10-11-29(13-20)23-22(25)24(27-15-26-23)31-14-17-4-5-17;1-16(2)12-17(3)19-6-8-20(9-7-19)30-21-10-11-28(13-21)23-22(25)24(27-15-26-23)29-14-18-4-5-18;1-16(13-22(31)28(2)3)17-5-7-18(8-6-17)32-19-10-12-30(14-19)21-9-11-26-23(27-21)29(4)15-20(24)25;1-15(11-20(28)29-2)17-5-7-18(8-6-17)31-19-9-10-27(12-19)22-21(24)23(26-14-25-22)30-13-16-3-4-16/h6-9,15-16,19,22H,4-5,10-14H2,1-3H3,(H,32,33,35);4-9,14,18,20,23H,1,10-13,15-16H2,2-3H3;4-7,11,14-17,20H,2-3,8-10,12-13H2,1H3;6-9,15-17,20H,4-5,10-14H2,1-3H3;6-9,15,17-18,21H,1,4-5,10-14H2,2-3H3;5-9,11,16,19-20H,10,12-15H2,1-4H3;5-8,14-16,19H,3-4,9-13H2,1-2H3/t16-,22?;18-,20?,23?;2*16-,20?;17-,21?;16-,19?;15-,19?/m1111111/s1
InChIKeyHRVLXVYXFZXADQ-XCXABRTISA-N
MW3179.77 g/mol
LogP31.35
Rot. Bonds66

About 4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate

4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate (PubChem CID 158568938) has the molecular formula C172H209F9N26O21S and a molecular weight of 3179.77 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate
PubChem CID158568938
Molecular FormulaC172H209F9N26O21S
Molecular Weight3179.77 g/mol
Exact Mass3177.57
IUPAC Name4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate
SMILESC=C(C)C[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.C=C(C)C[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.CC(=O)Nc1nc(C)c(C(=O)C[C@@H](C)c2ccc(OC3CCN(c4ncnc(OCC5CC5)c4F)C3)cc2)s1.COC(=O)C[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.C[C@H](CC(=O)N(C)C)c1ccc(OC2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1.C[C@H](CC(=O)N(C)C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.C[C@H](CC(=O)c1cnco1)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C28H32FN5O4S.C25H30F2N2O2.C25H27FN4O4.C24H31FN4O3.C24H30FN3O2.C23H31F2N5O2.C23H28FN3O4/c1-16(12-23(36)25-17(2)32-28(39-25)33-18(3)35)20-6-8-21(9-7-20)38-22-10-11-34(13-22)26-24(29)27(31-15-30-26)37-14-19-4-5-19;1-17(2)12-18(3)19-4-6-21(7-5-19)31-23-10-11-29(15-23)24-9-8-22(14-28-24)30-16-20-13-25(20,26)27;1-16(10-21(31)22-11-27-15-33-22)18-4-6-19(7-5-18)34-20-8-9-30(12-20)24-23(26)25(29-14-28-24)32-13-17-2-3-17;1-16(12-21(30)28(2)3)18-6-8-19(9-7-18)32-20-10-11-29(13-20)23-22(25)24(27-15-26-23)31-14-17-4-5-17;1-16(2)12-17(3)19-6-8-20(9-7-19)30-21-10-11-28(13-21)23-22(25)24(27-15-26-23)29-14-18-4-5-18;1-16(13-22(31)28(2)3)17-5-7-18(8-6-17)32-19-10-12-30(14-19)21-9-11-26-23(27-21)29(4)15-20(24)25;1-15(11-20(28)29-2)17-5-7-18(8-6-17)31-19-9-10-27(12-19)22-21(24)23(26-14-25-22)30-13-16-3-4-16/h6-9,15-16,19,22H,4-5,10-14H2,1-3H3,(H,32,33,35);4-9,14,18,20,23H,1,10-13,15-16H2,2-3H3;4-7,11,14-17,20H,2-3,8-10,12-13H2,1H3;6-9,15-17,20H,4-5,10-14H2,1-3H3;6-9,15,17-18,21H,1,4-5,10-14H2,2-3H3;5-9,11,16,19-20H,10,12-15H2,1-4H3;5-8,14-16,19H,3-4,9-13H2,1-2H3/t16-,22?;18-,20?,23?;2*16-,20?;17-,21?;16-,19?;15-,19?/m1111111/s1
InChIKeyHRVLXVYXFZXADQ-XCXABRTISA-N
XLogP31.35
TPSA482.56 Ų
H-Bond Donors1
H-Bond Acceptors45
Rotatable Bonds66
Heavy Atoms229
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003179.77
LogP ≤ 531.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate?
The IUPAC name of 4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate (CID 158568938) is 4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate.
What is the SMILES notation for 4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate?
The canonical SMILES for 4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate is C=C(C)C[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.C=C(C)C[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.CC(=O)Nc1nc(C)c(C(=O)C[C@@H](C)c2ccc(OC3CCN(c4ncnc(OCC5CC5)c4F)C3)cc2)s1.COC(=O)C[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.C[C@H](CC(=O)N(C)C)c1ccc(OC2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1.C[C@H](CC(=O)N(C)C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.C[C@H](CC(=O)c1cnco1)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.
What is the InChIKey of 4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate?
The InChIKey is HRVLXVYXFZXADQ-XCXABRTISA-N. The full InChI is InChI=1S/C28H32FN5O4S.C25H30F2N2O2.C25H27FN4O4.C24H31FN4O3.C24H30FN3O2.C23H31F2N5O2.C23H28FN3O4/c1-16(12-23(36)25-17(2)32-28(39-25)33-18(3)35)20-6-8-21(9-7-20)38-22-10-11-34(13-22)26-24(29)27(31-15-30-26)37-14-19-4-5-19;1-17(2)12-18(3)19-4-6-21(7-5-19)31-23-10-11-29(15-23)24-9-8-22(14-28-24)30-16-20-13-25(20,26)27;1-16(10-21(31)22-11-27-15-33-22)18-4-6-19(7-5-18)34-20-8-9-30(12-20)24-23(26)25(29-14-28-24)32-13-17-2-3-17;1-16(12-21(30)28(2)3)18-6-8-19(9-7-18)32-20-10-11-29(13-20)23-22(25)24(27-15-26-23)31-14-17-4-5-17;1-16(2)12-17(3)19-6-8-20(9-7-19)30-21-10-11-28(13-21)23-22(25)24(27-15-26-23)29-14-18-4-5-18;1-16(13-22(31)28(2)3)17-5-7-18(8-6-17)32-19-10-12-30(14-19)21-9-11-26-23(27-21)29(4)15-20(24)25;1-15(11-20(28)29-2)17-5-7-18(8-6-17)31-19-9-10-27(12-19)22-21(24)23(26-14-25-22)30-13-16-3-4-16/h6-9,15-16,19,22H,4-5,10-14H2,1-3H3,(H,32,33,35);4-9,14,18,20,23H,1,10-13,15-16H2,2-3H3;4-7,11,14-17,20H,2-3,8-10,12-13H2,1H3;6-9,15-17,20H,4-5,10-14H2,1-3H3;6-9,15,17-18,21H,1,4-5,10-14H2,2-3H3;5-9,11,16,19-20H,10,12-15H2,1-4H3;5-8,14-16,19H,3-4,9-13H2,1-2H3/t16-,22?;18-,20?,23?;2*16-,20?;17-,21?;16-,19?;15-,19?/m1111111/s1.
What are the key properties of 4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate?
4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate has a molecular weight of 3179.77 g/mol, XLogP of 31.35, 66 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-5-fluoro-6-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyrimidine;N-[5-[(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;(3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-1-(1,3-oxazol-5-yl)butan-1-one;5-[(2,2-difluorocyclopropyl)methoxy]-2-[3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]pyridine;(3R)-3-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide;methyl (3R)-3-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoate is sourced from PubChem (CID 158568938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).