N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C68H62F14N24O4 — CID 157138545

About N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 157138545) has the molecular formula C68H62F14N24O4 and a molecular weight of 1545.38 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 157138545
• Molecular Formula: C68H62F14N24O4
• Molecular Weight: 1545.38 g/mol
• Exact Mass: 1544.52
• IUPAC Name: N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: C[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.C[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)F.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CCC1.O=C(NCC(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CCC1
• InChI: InChI=1S/C18H16F4N6O.C18H17F3N6O.C16H14F4N6O.C16H15F3N6O/c19-10-6-11-12(8-25-14(11)24-7-10)15-23-5-2-13(27-15)28-17(3-1-4-17)16(29)26-9-18(20,21)22;19-10-6-11-12(8-24-15(11)23-7-10)16-22-5-2-14(26-16)27-18(3-1-4-18)17(28)25-9-13(20)21;1-8(15(27)24-7-16(18,19)20)25-12-2-3-21-14(26-12)11-6-23-13-10(11)4-9(17)5-22-13;1-8(16(26)23-7-12(18)19)24-13-2-3-20-15(25-13)11-6-22-14-10(11)4-9(17)5-21-14/h2,5-8H,1,3-4,9H2,(H,24,25)(H,26,29)(H,23,27,28);2,5-8,13H,1,3-4,9H2,(H,23,24)(H,25,28)(H,22,26,27);2-6,8H,7H2,1H3,(H,22,23)(H,24,27)(H,21,25,26);2-6,8,12H,7H2,1H3,(H,21,22)(H,23,26)(H,20,24,25)/t;;2*8-/m..11/s1
• InChIKey: AJXLUSWEHKWFKT-VHMBOSFCSA-N
• XLogP: 11.03
• TPSA: 382.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1545.38
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 157138545) is N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.C[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)F.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CCC1.O=C(NCC(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CCC1.

What is the InChIKey of N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is AJXLUSWEHKWFKT-VHMBOSFCSA-N. The full InChI is InChI=1S/C18H16F4N6O.C18H17F3N6O.C16H14F4N6O.C16H15F3N6O/c19-10-6-11-12(8-25-14(11)24-7-10)15-23-5-2-13(27-15)28-17(3-1-4-17)16(29)26-9-18(20,21)22;19-10-6-11-12(8-24-15(11)23-7-10)16-22-5-2-14(26-16)27-18(3-1-4-18)17(28)25-9-13(20)21;1-8(15(27)24-7-16(18,19)20)25-12-2-3-21-14(26-12)11-6-23-13-10(11)4-9(17)5-22-13;1-8(16(26)23-7-12(18)19)24-13-2-3-20-15(25-13)11-6-22-14-10(11)4-9(17)5-21-14/h2,5-8H,1,3-4,9H2,(H,24,25)(H,26,29)(H,23,27,28);2,5-8,13H,1,3-4,9H2,(H,23,24)(H,25,28)(H,22,26,27);2-6,8H,7H2,1H3,(H,22,23)(H,24,27)(H,21,25,26);2-6,8,12H,7H2,1H3,(H,21,22)(H,23,26)(H,20,24,25)/t;;2*8-/m..11/s1.

What are the key properties of N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 1545.38 g/mol, XLogP of 11.03, 22 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 157138545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).