(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane

C83H78ClF3N22O9S — CID 157448206

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane
SMILESC.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(-c3ccccc3Cl)ns2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccnc2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C)n2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C30H25ClFN7O3S.C26H25FN8O3.C26H24FN7O3.CH4/c1-17(40)23-14-38(25-7-6-19(9-22(23)25)35-20-11-33-16-34-12-20)15-29(42)39-13-18(32)8-26(39)27(41)10-28-36-30(37-43-28)21-4-2-3-5-24(21)31;1-15-7-28-10-24(31-15)33-26(38)23-5-17(27)11-35(23)25(37)13-34-12-21(16(2)36)20-6-18(3-4-22(20)34)32-19-8-29-14-30-9-19;1-16(35)22-13-33(23-5-4-18(8-21(22)23)31-20-10-29-15-30-11-20)14-25(36)34-12-17(27)7-24(34)26(37)32-19-3-2-6-28-9-19;/h2-7,9,11-12,14,16,18,26,35H,8,10,13,15H2,1H3;3-4,6-10,12,14,17,23,32H,5,11,13H2,1-2H3,(H,31,33,38);2-6,8-11,13,15,17,24,31H,7,12,14H2,1H3,(H,32,37);1H4/t18-,26+;17-,23+;17-,24+;/m111./s1
InChIKeyBSMCPWYBVMJBSF-FDLUZCHOSA-N
MW1652.20 g/mol
LogP12.34
Rot. Bonds23

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane (PubChem CID 157448206) has the molecular formula C83H78ClF3N22O9S and a molecular weight of 1652.20 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane
PubChem CID157448206
Molecular FormulaC83H78ClF3N22O9S
Molecular Weight1652.20 g/mol
Exact Mass1650.57
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane
SMILESC.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(-c3ccccc3Cl)ns2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccnc2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C)n2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C30H25ClFN7O3S.C26H25FN8O3.C26H24FN7O3.CH4/c1-17(40)23-14-38(25-7-6-19(9-22(23)25)35-20-11-33-16-34-12-20)15-29(42)39-13-18(32)8-26(39)27(41)10-28-36-30(37-43-28)21-4-2-3-5-24(21)31;1-15-7-28-10-24(31-15)33-26(38)23-5-17(27)11-35(23)25(37)13-34-12-21(16(2)36)20-6-18(3-4-22(20)34)32-19-8-29-14-30-9-19;1-16(35)22-13-33(23-5-4-18(8-21(22)23)31-20-10-29-15-30-11-20)14-25(36)34-12-17(27)7-24(34)26(37)32-19-3-2-6-28-9-19;/h2-7,9,11-12,14,16,18,26,35H,8,10,13,15H2,1H3;3-4,6-10,12,14,17,23,32H,5,11,13H2,1-2H3,(H,31,33,38);2-6,8-11,13,15,17,24,31H,7,12,14H2,1H3,(H,32,37);1H4/t18-,26+;17-,23+;17-,24+;/m111./s1
InChIKeyBSMCPWYBVMJBSF-FDLUZCHOSA-N
XLogP12.34
TPSA380.08 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.20
LogP ≤ 512.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane with MolForge

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Related Compounds

(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(6-chloropyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322517
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322535
(2S,4R)-1-(2-(3-Acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-YL)acetyl)-N-(2'-chloro-2-fluoro-[1,1'-biphenyl]-3-YL)-4-fluoropyrrolidine-2-carboxamide
CID 118322544
US9796741, cmp No. 31
CID 118323358
US9796741, cmp No. 32
CID 118323744
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322524
1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 123433410
1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123471171
1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide
CID 123509153
1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123859711
1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 124013852
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[3-(2-fluorophenyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 130198973

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane (CID 157448206) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane is C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(-c3ccccc3Cl)ns2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccnc2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C)n2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane?
The InChIKey is BSMCPWYBVMJBSF-FDLUZCHOSA-N. The full InChI is InChI=1S/C30H25ClFN7O3S.C26H25FN8O3.C26H24FN7O3.CH4/c1-17(40)23-14-38(25-7-6-19(9-22(23)25)35-20-11-33-16-34-12-20)15-29(42)39-13-18(32)8-26(39)27(41)10-28-36-30(37-43-28)21-4-2-3-5-24(21)31;1-15-7-28-10-24(31-15)33-26(38)23-5-17(27)11-35(23)25(37)13-34-12-21(16(2)36)20-6-18(3-4-22(20)34)32-19-8-29-14-30-9-19;1-16(35)22-13-33(23-5-4-18(8-21(22)23)31-20-10-29-15-30-11-20)14-25(36)34-12-17(27)7-24(34)26(37)32-19-3-2-6-28-9-19;/h2-7,9,11-12,14,16,18,26,35H,8,10,13,15H2,1H3;3-4,6-10,12,14,17,23,32H,5,11,13H2,1-2H3,(H,31,33,38);2-6,8-11,13,15,17,24,31H,7,12,14H2,1H3,(H,32,37);1H4/t18-,26+;17-,23+;17-,24+;/m111./s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane has a molecular weight of 1652.20 g/mol, XLogP of 12.34, 23 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanone;methane is sourced from PubChem (CID 157448206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).