1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen

C53H71Cl2F4N21O3 — CID 160923023

About 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen (PubChem CID 160923023) has the molecular formula C53H71Cl2F4N21O3 and a molecular weight of 1197.19 g/mol. Its IUPAC name is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen
• PubChem CID: 160923023
• Molecular Formula: C53H71Cl2F4N21O3
• Molecular Weight: 1197.19 g/mol
• Exact Mass: 1195.54
• IUPAC Name: 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen
• SMILES: CCNC(=O)[C@@](C)(CC)Nc1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1.CCNC(=O)[C@@](C)(CC)Nc1ncnc(-c2c[nH]c3ncc(F)cc23)n1.N#CCN(c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C1(C(=O)NCC(F)(F)F)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H15ClF3N7O.C17H20ClN7O.C17H20FN7O.8H2/c20-11-7-12-13(9-27-15(12)26-8-11)16-25-5-1-14(29-16)30(6-4-24)18(2-3-18)17(31)28-10-19(21,22)23;2*1-4-17(3,15(26)19-5-2)25-16-23-9-22-14(24-16)12-8-21-13-11(12)6-10(18)7-20-13;;;;;;;;/h1,5,7-9H,2-3,6,10H2,(H,26,27)(H,28,31);2*6-9H,4-5H2,1-3H3,(H,19,26)(H,20,21)(H,22,23,24,25);8*1H/t;2*17-;;;;;;;;/m.11......../s1
• InChIKey: SSGVURQFHJANQB-KGAMJQKNSA-N
• XLogP: 10.24
• TPSA: 327.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1197.19
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen?

The IUPAC name of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen (CID 160923023) is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen.

What is the SMILES notation for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen?

The canonical SMILES for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen is CCNC(=O)[C@@](C)(CC)Nc1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1.CCNC(=O)[C@@](C)(CC)Nc1ncnc(-c2c[nH]c3ncc(F)cc23)n1.N#CCN(c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C1(C(=O)NCC(F)(F)F)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen?

The InChIKey is SSGVURQFHJANQB-KGAMJQKNSA-N. The full InChI is InChI=1S/C19H15ClF3N7O.C17H20ClN7O.C17H20FN7O.8H2/c20-11-7-12-13(9-27-15(12)26-8-11)16-25-5-1-14(29-16)30(6-4-24)18(2-3-18)17(31)28-10-19(21,22)23;2*1-4-17(3,15(26)19-5-2)25-16-23-9-22-14(24-16)12-8-21-13-11(12)6-10(18)7-20-13;;;;;;;;/h1,5,7-9H,2-3,6,10H2,(H,26,27)(H,28,31);2*6-9H,4-5H2,1-3H3,(H,19,26)(H,20,21)(H,22,23,24,25);8*1H/t;2*17-;;;;;;;;/m.11......../s1.

What are the key properties of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen?

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen has a molecular weight of 1197.19 g/mol, XLogP of 10.24, 18 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-(cyanomethyl)amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-N-ethyl-2-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methylbutanamide;molecular hydrogen is sourced from PubChem (CID 160923023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).