(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C81H73BrCl2F3N19O9 — CID 157494183

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)c2)c2ccc(Nc3cccnc3)cc12
InChIInChI=1S/C28H26ClFN6O3.C27H24ClFN6O3.C26H23BrFN7O3/c1-17(37)24-14-35(25-6-5-21(9-23(24)25)34-22-11-31-16-32-12-22)15-27(38)36-13-20(30)8-26(36)28(39)33-10-18-3-2-4-19(29)7-18;1-16(36)23-14-34(24-5-4-19(9-22(23)24)32-20-3-2-6-30-11-20)15-26(37)35-13-18(29)8-25(35)27(38)33-21-7-17(28)10-31-12-21;1-15(36)22-12-34(23-3-2-18(6-21(22)23)32-20-9-30-14-31-10-20)13-25(37)35-11-17(28)5-24(35)26(38)33-19-4-16(27)7-29-8-19/h2-7,9,11-12,14,16,20,26,34H,8,10,13,15H2,1H3,(H,33,39);2-7,9-12,14,18,25,32H,8,13,15H2,1H3,(H,33,38);2-4,6-10,12,14,17,24,32H,5,11,13H2,1H3,(H,33,38)/t20-,26+;18-,25+;17-,24+/m111/s1
InChIKeyBXPYNWCLWPCZCQ-BBGFWTAQSA-N
MW1664.40 g/mol
LogP13.01
Rot. Bonds22

About (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 157494183) has the molecular formula C81H73BrCl2F3N19O9 and a molecular weight of 1664.40 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID157494183
Molecular FormulaC81H73BrCl2F3N19O9
Molecular Weight1664.40 g/mol
Exact Mass1661.44
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)c2)c2ccc(Nc3cccnc3)cc12
InChIInChI=1S/C28H26ClFN6O3.C27H24ClFN6O3.C26H23BrFN7O3/c1-17(37)24-14-35(25-6-5-21(9-23(24)25)34-22-11-31-16-32-12-22)15-27(38)36-13-20(30)8-26(36)28(39)33-10-18-3-2-4-19(29)7-18;1-16(36)23-14-34(24-5-4-19(9-22(23)24)32-20-3-2-6-30-11-20)15-26(37)35-13-18(29)8-25(35)27(38)33-21-7-17(28)10-31-12-21;1-15(36)22-12-34(23-3-2-18(6-21(22)23)32-20-9-30-14-31-10-20)13-25(37)35-11-17(28)5-24(35)26(38)33-19-4-16(27)7-29-8-19/h2-7,9,11-12,14,16,20,26,34H,8,10,13,15H2,1H3,(H,33,39);2-7,9-12,14,18,25,32H,8,13,15H2,1H3,(H,33,38);2-4,6-10,12,14,17,24,32H,5,11,13H2,1H3,(H,33,38)/t20-,26+;18-,25+;17-,24+/m111/s1
InChIKeyBXPYNWCLWPCZCQ-BBGFWTAQSA-N
XLogP13.01
TPSA340.55 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms115
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001664.40
LogP ≤ 513.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 157494183) is (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)c2)c2ccc(Nc3cccnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is BXPYNWCLWPCZCQ-BBGFWTAQSA-N. The full InChI is InChI=1S/C28H26ClFN6O3.C27H24ClFN6O3.C26H23BrFN7O3/c1-17(37)24-14-35(25-6-5-21(9-23(24)25)34-22-11-31-16-32-12-22)15-27(38)36-13-20(30)8-26(36)28(39)33-10-18-3-2-4-19(29)7-18;1-16(36)23-14-34(24-5-4-19(9-22(23)24)32-20-3-2-6-30-11-20)15-26(37)35-13-18(29)8-25(35)27(38)33-21-7-17(28)10-31-12-21;1-15(36)22-12-34(23-3-2-18(6-21(22)23)32-20-9-30-14-31-10-20)13-25(37)35-11-17(28)5-24(35)26(38)33-19-4-16(27)7-29-8-19/h2-7,9,11-12,14,16,20,26,34H,8,10,13,15H2,1H3,(H,33,39);2-7,9-12,14,18,25,32H,8,13,15H2,1H3,(H,33,38);2-4,6-10,12,14,17,24,32H,5,11,13H2,1H3,(H,33,38)/t20-,26+;18-,25+;17-,24+/m111/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 1664.40 g/mol, XLogP of 13.01, 22 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 157494183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).