(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C56H48F14N18O3 — CID 161146928

About (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 161146928) has the molecular formula C56H48F14N18O3 and a molecular weight of 1287.09 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 161146928
• Molecular Formula: C56H48F14N18O3
• Molecular Weight: 1287.09 g/mol
• Exact Mass: 1286.39
• IUPAC Name: (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: CC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.CC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncc(F)cc23)n1
• InChI: InChI=1S/C21H18F4N6O.C18H14F6N6O.C17H16F4N6O/c1-20(2,19(32)28-10-21(23,24)25)31-18-12-5-3-4-6-15(12)29-17(30-18)14-9-27-16-13(14)7-11(22)8-26-16;19-9-3-10-11(6-27-14(10)26-5-9)15-25-2-1-13(29-15)30-8-17(20,21)4-12(30)16(31)28-7-18(22,23)24;1-2-12(16(28)25-8-17(19,20)21)26-13-3-4-22-15(27-13)11-7-24-14-10(11)5-9(18)6-23-14/h3-9H,10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31);1-3,5-6,12H,4,7-8H2,(H,26,27)(H,28,31);3-7,12H,2,8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27)/t;2*12-/m.11/s1
• InChIKey: UOEIOQZFDDPLPL-LPAXGFMESA-N
• XLogP: 10.26
• TPSA: 277.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1287.09
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 161146928) is (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

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

The canonical SMILES for (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is CC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.CC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncc(F)cc23)n1.

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

The InChIKey is UOEIOQZFDDPLPL-LPAXGFMESA-N. The full InChI is InChI=1S/C21H18F4N6O.C18H14F6N6O.C17H16F4N6O/c1-20(2,19(32)28-10-21(23,24)25)31-18-12-5-3-4-6-15(12)29-17(30-18)14-9-27-16-13(14)7-11(22)8-26-16;19-9-3-10-11(6-27-14(10)26-5-9)15-25-2-1-13(29-15)30-8-17(20,21)4-12(30)16(31)28-7-18(22,23)24;1-2-12(16(28)25-8-17(19,20)21)26-13-3-4-22-15(27-13)11-7-24-14-10(11)5-9(18)6-23-14/h3-9H,10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31);1-3,5-6,12H,4,7-8H2,(H,26,27)(H,28,31);3-7,12H,2,8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27)/t;2*12-/m.11/s1.

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

(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 1287.09 g/mol, XLogP of 10.26, 15 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 161146928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).