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

C76H59Cl4F13N28O4 — CID 157333719

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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 157333719) has the molecular formula C76H59Cl4F13N28O4 and a molecular weight of 1817.29 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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• PubChem CID: 157333719
• Molecular Formula: C76H59Cl4F13N28O4
• Molecular Weight: 1817.29 g/mol
• Exact Mass: 1814.38
• 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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• SMILES: N#C[C@@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.N#C[C@@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.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)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
• InChI: InChI=1S/C19H14ClF4N7O.3C19H15ClF3N7O/c20-9-3-11-12(6-27-15(11)26-5-9)16-28-7-13(21)17(30-16)31-10(4-25)1-2-14(31)18(32)29-8-19(22,23)24;20-9-3-11-12(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;2*20-10-5-12-13(8-27-16(12)26-7-10)17-25-4-3-15(29-17)30-11(6-24)1-2-14(30)18(31)28-9-19(21,22)23/h3,5-7,10,14H,1-2,8H2,(H,26,27)(H,29,32);3,5-7,10,14-15H,1-2,8H2,(H,25,26)(H,28,31);2*3-5,7-8,11,14H,1-2,9H2,(H,26,27)(H,28,31)/t2*10-,14+;11-,14+;11-,14-/m0001/s1
• InChIKey: BFOYFORVHDNJIA-ZNLKLQJKSA-N
• XLogP: 12.83
• TPSA: 442.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1817.29
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 157333719) 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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is N#C[C@@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.N#C[C@@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.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)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.

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

The InChIKey is BFOYFORVHDNJIA-ZNLKLQJKSA-N. The full InChI is InChI=1S/C19H14ClF4N7O.3C19H15ClF3N7O/c20-9-3-11-12(6-27-15(11)26-5-9)16-28-7-13(21)17(30-16)31-10(4-25)1-2-14(31)18(32)29-8-19(22,23)24;20-9-3-11-12(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;2*20-10-5-12-13(8-27-16(12)26-7-10)17-25-4-3-15(29-17)30-11(6-24)1-2-14(30)18(31)28-9-19(21,22)23/h3,5-7,10,14H,1-2,8H2,(H,26,27)(H,29,32);3,5-7,10,14-15H,1-2,8H2,(H,25,26)(H,28,31);2*3-5,7-8,11,14H,1-2,9H2,(H,26,27)(H,28,31)/t2*10-,14+;11-,14+;11-,14-/m0001/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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 1817.29 g/mol, XLogP of 12.83, 17 rotatable bonds, 8 hydrogen bond donors, and 24 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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157333719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).