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

C₅₃H₅₁ClF₆N₁₈O₃ — CID 157119893

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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide (PubChem CID 157119893) has the molecular formula C₅₃H₅₁ClF₆N₁₈O₃ and a molecular weight of 1137.55 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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide.

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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide
• PubChem CID: 157119893
• Molecular Formula: C₅₃H₅₁ClF₆N₁₈O₃
• Molecular Weight: 1137.55 g/mol
• Exact Mass: 1136.40
• 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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide
• SMILES: CCNC(=O)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CCC1.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)CC1.O=C(NCCF)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CCC1
• InChI: InChI=1S/C18H18F2N6O.C18H19FN6O.C17H14ClF3N6O/c19-5-7-22-17(27)18(3-1-4-18)26-14-2-6-21-16(25-14)13-10-24-15-12(13)8-11(20)9-23-15;1-2-20-17(26)18(5-3-6-18)25-14-4-7-21-16(24-14)13-10-23-15-12(13)8-11(19)9-22-15;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/h2,6,8-10H,1,3-5,7H2,(H,22,27)(H,23,24)(H,21,25,26);4,7-10H,2-3,5-6H2,1H3,(H,20,26)(H,22,23)(H,21,24,25);1,4-7H,2-3,8H2,(H,23,24)(H,25,28)(H,22,26,27)
• InChIKey: AHVPIPCLRMOPEZ-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 286.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1137.55
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	9
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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide?

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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide (CID 157119893) 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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide.

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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide?

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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide is CCNC(=O)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CCC1.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)CC1.O=C(NCCF)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CCC1.

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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide?

The InChIKey is AHVPIPCLRMOPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O.C18H19FN6O.C17H14ClF3N6O/c19-5-7-22-17(27)18(3-1-4-18)26-14-2-6-21-16(25-14)13-10-24-15-12(13)8-11(20)9-23-15;1-2-20-17(26)18(5-3-6-18)25-14-4-7-21-16(24-14)13-10-23-15-12(13)8-11(19)9-22-15;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/h2,6,8-10H,1,3-5,7H2,(H,22,27)(H,23,24)(H,21,25,26);4,7-10H,2-3,5-6H2,1H3,(H,20,26)(H,22,23)(H,21,24,25);1,4-7H,2-3,8H2,(H,23,24)(H,25,28)(H,22,26,27).

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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide?

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide has a molecular weight of 1137.55 g/mol, XLogP of 8.51, 16 rotatable bonds, 9 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;N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide is sourced from PubChem (CID 157119893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157119893 — identifiers, structure, computed properties (public domain)

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