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

C53H67ClF8N18O3 — CID 158493918

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

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-N-ethyl-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylbutanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 158493918) has the molecular formula C53H67ClF8N18O3 and a molecular weight of 1191.68 g/mol. Its IUPAC name is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-N-ethyl-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylbutanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-N-ethyl-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylbutanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 158493918
• Molecular Formula: C53H67ClF8N18O3
• Molecular Weight: 1191.68 g/mol
• Exact Mass: 1190.52
• IUPAC Name: 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-N-ethyl-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylbutanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CCN(C)C(=O)[C@@](C)(CC)Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)CC1.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H23FN6O.C17H14ClF3N6O.C17H14F4N6O.8H2/c1-5-19(3,18(27)26(4)6-2)25-15-7-8-21-17(24-15)14-11-23-16-13(14)9-12(20)10-22-16;2*18-9-5-10-11(7-24-13(10)23-6-9)14-22-4-1-12(26-14)27-16(2-3-16)15(28)25-8-17(19,20)21;;;;;;;;/h7-11H,5-6H2,1-4H3,(H,22,23)(H,21,24,25);2*1,4-7H,2-3,8H2,(H,23,24)(H,25,28)(H,22,26,27);8*1H/t19-;;;;;;;;;;/m1........../s1
• InChIKey: HJASKVXPEHJTNI-UPELAMEWSA-N
• XLogP: 11.26
• TPSA: 277.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1191.68
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-N-ethyl-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylbutanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;molecular hydrogen (CID 158493918) is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-N-ethyl-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylbutanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;molecular hydrogen.

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

The canonical SMILES for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-N-ethyl-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylbutanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;molecular hydrogen is CCN(C)C(=O)[C@@](C)(CC)Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)CC1.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)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]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-N-ethyl-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylbutanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is HJASKVXPEHJTNI-UPELAMEWSA-N. The full InChI is InChI=1S/C19H23FN6O.C17H14ClF3N6O.C17H14F4N6O.8H2/c1-5-19(3,18(27)26(4)6-2)25-15-7-8-21-17(24-15)14-11-23-16-13(14)9-12(20)10-22-16;2*18-9-5-10-11(7-24-13(10)23-6-9)14-22-4-1-12(26-14)27-16(2-3-16)15(28)25-8-17(19,20)21;;;;;;;;/h7-11H,5-6H2,1-4H3,(H,22,23)(H,21,24,25);2*1,4-7H,2-3,8H2,(H,23,24)(H,25,28)(H,22,26,27);8*1H/t19-;;;;;;;;;;/m1........../s1.

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

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-N-ethyl-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylbutanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 1191.68 g/mol, XLogP of 11.26, 16 rotatable bonds, 8 hydrogen bond donors, and 15 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]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-N-ethyl-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylbutanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158493918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).