4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine

C141H170F20N22O6S3 — CID 160656840

IUPAC4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESCC(C)C1CCC(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CC1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCC3CCCOC3C(C)(C)C)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(S(N)(=O)=O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(NCC3CCCO3)c2F)cc1.CC1(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)CCSCC1.O=S1(=O)CCCC1CNc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C27H36F3N3O.C27H36F3N3.C24H25F3N4O2S.C22H26F4N4S.C21H25F3N4O.C20H22F4N4O2S/c1-26(2,3)24-19(7-6-16-34-24)11-14-21-23(28)25(32-17-31-21)33-15-5-8-22(33)18-9-12-20(13-10-18)27(4,29)30;1-18(2)20-9-6-19(7-10-20)8-15-23-25(28)26(32-17-31-23)33-16-4-5-24(33)21-11-13-22(14-12-21)27(3,29)30;1-24(26,27)18-9-7-17(8-10-18)21-3-2-14-31(21)23-22(25)20(29-15-30-23)13-6-16-4-11-19(12-5-16)34(28,32)33;1-21(8-11-31-12-9-21)13-27-19-18(23)20(29-14-28-19)30-10-2-3-17(30)15-4-6-16(7-5-15)22(24,25)26;1-21(23,24)15-8-6-14(7-9-15)17-5-2-10-28(17)20-18(22)19(26-13-27-20)25-12-16-4-3-11-29-16;21-17-18(25-11-15-3-2-10-31(15,29)30)26-12-27-19(17)28-9-1-4-16(28)13-5-7-14(8-6-13)20(22,23)24/h9-10,12-13,17,19,22,24H,5-8,11,14-16H2,1-4H3;11-14,17-20,24H,4-10,15-16H2,1-3H3;4-5,7-12,15,21H,2-3,6,13-14H2,1H3,(H2,28,32,33);4-7,14,17H,2-3,8-13H2,1H3,(H,27,28,29);6-9,13,16-17H,2-5,10-12H2,1H3,(H,25,26,27);5-8,12,15-16H,1-4,9-11H2,(H,25,26,27)
InChIKeyRLDVZMUCXUKSSF-UHFFFAOYSA-N
MW2745.22 g/mol
LogP33.35
Rot. Bonds36

About 4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine

4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 160656840) has the molecular formula C141H170F20N22O6S3 and a molecular weight of 2745.22 g/mol. Its IUPAC name is 4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
PubChem CID160656840
Molecular FormulaC141H170F20N22O6S3
Molecular Weight2745.22 g/mol
Exact Mass2743.25
IUPAC Name4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESCC(C)C1CCC(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CC1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCC3CCCOC3C(C)(C)C)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(S(N)(=O)=O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(NCC3CCCO3)c2F)cc1.CC1(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)CCSCC1.O=S1(=O)CCCC1CNc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C27H36F3N3O.C27H36F3N3.C24H25F3N4O2S.C22H26F4N4S.C21H25F3N4O.C20H22F4N4O2S/c1-26(2,3)24-19(7-6-16-34-24)11-14-21-23(28)25(32-17-31-21)33-15-5-8-22(33)18-9-12-20(13-10-18)27(4,29)30;1-18(2)20-9-6-19(7-10-20)8-15-23-25(28)26(32-17-31-23)33-16-4-5-24(33)21-11-13-22(14-12-21)27(3,29)30;1-24(26,27)18-9-7-17(8-10-18)21-3-2-14-31(21)23-22(25)20(29-15-30-23)13-6-16-4-11-19(12-5-16)34(28,32)33;1-21(8-11-31-12-9-21)13-27-19-18(23)20(29-14-28-19)30-10-2-3-17(30)15-4-6-16(7-5-15)22(24,25)26;1-21(23,24)15-8-6-14(7-9-15)17-5-2-10-28(17)20-18(22)19(26-13-27-20)25-12-16-4-3-11-29-16;21-17-18(25-11-15-3-2-10-31(15,29)30)26-12-27-19(17)28-9-1-4-16(28)13-5-7-14(8-6-13)20(22,23)24/h9-10,12-13,17,19,22,24H,5-8,11,14-16H2,1-4H3;11-14,17-20,24H,4-10,15-16H2,1-3H3;4-5,7-12,15,21H,2-3,6,13-14H2,1H3,(H2,28,32,33);4-7,14,17H,2-3,8-13H2,1H3,(H,27,28,29);6-9,13,16-17H,2-5,10-12H2,1H3,(H,25,26,27);5-8,12,15-16H,1-4,9-11H2,(H,25,26,27)
InChIKeyRLDVZMUCXUKSSF-UHFFFAOYSA-N
XLogP33.35
TPSA322.97 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002745.22
LogP ≤ 533.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Analyze 4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine with MolForge

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Related Compounds

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(4,4-dimethylcyclohexyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxycyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methyloxan-4-yl)ethyl]pyrimidine;5-fluoro-N-[(1-methylcycloheptyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(3-methylthiolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-(thian-4-ylmethyl)-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 157947107
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(3-methyloxetan-3-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methyloxolan-2-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-amine;2-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 158004123
N-(cyclobutylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-methylcyclobutyl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxan-2-ylmethyl)pyrimidin-4-amine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-3-ylmethyl)pyrimidin-4-amine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine
CID 158249241
2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methylthiolan-2-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-thiophen-2-ylethyl)pyrimidine
CID 159854282
N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 161385705
[4-[2-[6-[2-[4-(1,1-Difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]methanesulfonamide;1-[[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]methyl]-3,3-dimethylpyrrolidine-2,5-dione;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]butanamide;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine;3-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-(oxan-4-yl)butan-2-one
CID 161830008

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine (CID 160656840) is 4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine is CC(C)C1CCC(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CC1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCC3CCCOC3C(C)(C)C)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(S(N)(=O)=O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(NCC3CCCO3)c2F)cc1.CC1(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)CCSCC1.O=S1(=O)CCCC1CNc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F.
What is the InChIKey of 4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?
The InChIKey is RLDVZMUCXUKSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O.C27H36F3N3.C24H25F3N4O2S.C22H26F4N4S.C21H25F3N4O.C20H22F4N4O2S/c1-26(2,3)24-19(7-6-16-34-24)11-14-21-23(28)25(32-17-31-21)33-15-5-8-22(33)18-9-12-20(13-10-18)27(4,29)30;1-18(2)20-9-6-19(7-10-20)8-15-23-25(28)26(32-17-31-23)33-16-4-5-24(33)21-11-13-22(14-12-21)27(3,29)30;1-24(26,27)18-9-7-17(8-10-18)21-3-2-14-31(21)23-22(25)20(29-15-30-23)13-6-16-4-11-19(12-5-16)34(28,32)33;1-21(8-11-31-12-9-21)13-27-19-18(23)20(29-14-28-19)30-10-2-3-17(30)15-4-6-16(7-5-15)22(24,25)26;1-21(23,24)15-8-6-14(7-9-15)17-5-2-10-28(17)20-18(22)19(26-13-27-20)25-12-16-4-3-11-29-16;21-17-18(25-11-15-3-2-10-31(15,29)30)26-12-27-19(17)28-9-1-4-16(28)13-5-7-14(8-6-13)20(22,23)24/h9-10,12-13,17,19,22,24H,5-8,11,14-16H2,1-4H3;11-14,17-20,24H,4-10,15-16H2,1-3H3;4-5,7-12,15,21H,2-3,6,13-14H2,1H3,(H2,28,32,33);4-7,14,17H,2-3,8-13H2,1H3,(H,27,28,29);6-9,13,16-17H,2-5,10-12H2,1H3,(H,25,26,27);5-8,12,15-16H,1-4,9-11H2,(H,25,26,27).
What are the key properties of 4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?
4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 2745.22 g/mol, XLogP of 33.35, 36 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyloxan-3-yl)ethyl]-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzenesulfonamide;N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-methylthian-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 160656840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).