(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen

C58H64Cl3F9N18O3S — CID 159242074

About (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen

(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen (PubChem CID 159242074) has the molecular formula C58H64Cl3F9N18O3S and a molecular weight of 1370.68 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen
• PubChem CID: 159242074
• Molecular Formula: C58H64Cl3F9N18O3S
• Molecular Weight: 1370.68 g/mol
• Exact Mass: 1368.41
• IUPAC Name: (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen
• SMILES: O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)CCCC1.O=C(NCC(F)(F)F)[C@@H]1CSCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H22ClF3N6O.C19H18ClF3N6O.C17H14ClF3N6OS.5H2/c23-13-8-14-15(10-29-19(14)28-9-13)20-27-6-5-18(31-20)32-16-4-2-1-3-12(16)7-17(32)21(33)30-11-22(24,25)26;20-11-7-12-13(9-26-15(12)25-8-11)16-24-6-3-14(28-16)29-18(4-1-2-5-18)17(30)27-10-19(21,22)23;18-9-3-10-11(5-24-14(10)23-4-9)15-22-2-1-13(26-15)27-8-29-6-12(27)16(28)25-7-17(19,20)21;;;;;/h5-6,8-10,12,16-17H,1-4,7,11H2,(H,28,29)(H,30,33);3,6-9H,1-2,4-5,10H2,(H,25,26)(H,27,30)(H,24,28,29);1-5,12H,6-8H2,(H,23,24)(H,25,28);5*1H/t12-,16-,17-;;12-;;;;;/m0.0...../s1
• InChIKey: KUFKMCQFIRVEAK-UAEWKWQPSA-N
• XLogP: 13.03
• TPSA: 269.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1370.68
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen?

The IUPAC name of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen (CID 159242074) is (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen.

What is the SMILES notation for (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen?

The canonical SMILES for (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen is O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)CCCC1.O=C(NCC(F)(F)F)[C@@H]1CSCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen?

The InChIKey is KUFKMCQFIRVEAK-UAEWKWQPSA-N. The full InChI is InChI=1S/C22H22ClF3N6O.C19H18ClF3N6O.C17H14ClF3N6OS.5H2/c23-13-8-14-15(10-29-19(14)28-9-13)20-27-6-5-18(31-20)32-16-4-2-1-3-12(16)7-17(32)21(33)30-11-22(24,25)26;20-11-7-12-13(9-26-15(12)25-8-11)16-24-6-3-14(28-16)29-18(4-1-2-5-18)17(30)27-10-19(21,22)23;18-9-3-10-11(5-24-14(10)23-4-9)15-22-2-1-13(26-15)27-8-29-6-12(27)16(28)25-7-17(19,20)21;;;;;/h5-6,8-10,12,16-17H,1-4,7,11H2,(H,28,29)(H,30,33);3,6-9H,1-2,4-5,10H2,(H,25,26)(H,27,30)(H,24,28,29);1-5,12H,6-8H2,(H,23,24)(H,25,28);5*1H/t12-,16-,17-;;12-;;;;;/m0.0...../s1.

What are the key properties of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen?

(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen has a molecular weight of 1370.68 g/mol, XLogP of 13.03, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 159242074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).