(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C74H58Cl2F18N26O4 — CID 159507316

About (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 159507316) has the molecular formula C74H58Cl2F18N26O4 and a molecular weight of 1788.33 g/mol. Its IUPAC name is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• PubChem CID: 159507316
• Molecular Formula: C74H58Cl2F18N26O4
• Molecular Weight: 1788.33 g/mol
• Exact Mass: 1786.42
• IUPAC Name: (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• SMILES: N#C[C@@H]1CC[C@H](C(=O)NCC(F)F)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.N#C[C@@H]1CC[C@H](C(=O)NCCF)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
• InChI: InChI=1S/C19H15ClF3N7O.C19H16ClF2N7O.C18H13F7N6O.C18H14F6N6O/c20-9-3-11-12(6-26-16(11)25-5-9)17-27-7-13(21)18(29-17)30-10(4-24)1-2-14(30)19(31)28-8-15(22)23;20-10-5-12-13(8-26-16(12)25-7-10)17-27-9-14(22)18(28-17)29-11(6-23)1-2-15(29)19(30)24-4-3-21;19-8-1-9-10(4-27-13(9)26-3-8)14-28-5-11(20)15(30-14)31-7-17(21,22)2-12(31)16(32)29-6-18(23,24)25;19-8-1-10-11(4-26-14(10)25-3-8)15-27-5-12(21)16(29-15)30-6-9(20)2-13(30)17(31)28-7-18(22,23)24/h3,5-7,10,14-15H,1-2,8H2,(H,25,26)(H,28,31);5,7-9,11,15H,1-4H2,(H,24,30)(H,25,26);1,3-5,12H,2,6-7H2,(H,26,27)(H,29,32);1,3-5,9,13H,2,6-7H2,(H,25,26)(H,28,31)/t10-,14+;11-,15+;12-;9-,13+/m0010/s1
• InChIKey: MADWLIVNSVFJCS-BTYJFKSHSA-N
• XLogP: 11.90
• TPSA: 394.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.33
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 159507316) is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is N#C[C@@H]1CC[C@H](C(=O)NCC(F)F)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.N#C[C@@H]1CC[C@H](C(=O)NCCF)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.

What is the InChIKey of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The InChIKey is MADWLIVNSVFJCS-BTYJFKSHSA-N. The full InChI is InChI=1S/C19H15ClF3N7O.C19H16ClF2N7O.C18H13F7N6O.C18H14F6N6O/c20-9-3-11-12(6-26-16(11)25-5-9)17-27-7-13(21)18(29-17)30-10(4-24)1-2-14(30)19(31)28-8-15(22)23;20-10-5-12-13(8-26-16(12)25-7-10)17-27-9-14(22)18(28-17)29-11(6-23)1-2-15(29)19(30)24-4-3-21;19-8-1-9-10(4-27-13(9)26-3-8)14-28-5-11(20)15(30-14)31-7-17(21,22)2-12(31)16(32)29-6-18(23,24)25;19-8-1-10-11(4-26-14(10)25-3-8)15-27-5-12(21)16(29-15)30-6-9(20)2-13(30)17(31)28-7-18(22,23)24/h3,5-7,10,14-15H,1-2,8H2,(H,25,26)(H,28,31);5,7-9,11,15H,1-4H2,(H,24,30)(H,25,26);1,3-5,12H,2,6-7H2,(H,26,27)(H,29,32);1,3-5,9,13H,2,6-7H2,(H,25,26)(H,28,31)/t10-,14+;11-,15+;12-;9-,13+/m0010/s1.

What are the key properties of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 1788.33 g/mol, XLogP of 11.90, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 159507316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).