(2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2-fluoroethyl)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;(2R,4S)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

C53H58F10N18O3 — CID 158655407

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

(2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2-fluoroethyl)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;(2R,4S)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 158655407) has the molecular formula C53H58F10N18O3 and a molecular weight of 1185.15 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2-fluoroethyl)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;(2R,4S)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2-fluoroethyl)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;(2R,4S)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 158655407
• Molecular Formula: C53H58F10N18O3
• Molecular Weight: 1185.15 g/mol
• Exact Mass: 1184.48
• IUPAC Name: (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2-fluoroethyl)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;(2R,4S)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: CC(C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCCF.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C18H15F5N6O.C18H16F4N6O.C17H19FN6O.4H2/c19-17(20)6-12(16(30)27-8-18(21,22)23)29(9-17)13-3-5-25-15(28-13)11-7-26-14-10(11)2-1-4-24-14;19-10-6-13(17(29)26-9-18(20,21)22)28(8-10)14-3-5-24-16(27-14)12-7-25-15-11(12)2-1-4-23-15;1-17(2,16(25)21-9-6-18)24-13-5-8-20-15(23-13)12-10-22-14-11(12)4-3-7-19-14;;;;/h1-5,7,12H,6,8-9H2,(H,24,26)(H,27,30);1-5,7,10,13H,6,8-9H2,(H,23,25)(H,26,29);3-5,7-8,10H,6,9H2,1-2H3,(H,19,22)(H,21,25)(H,20,23,24);4*1H/t12-;10-,13+;;;;;/m10...../s1
• InChIKey: ICBLORAVKNMXBC-SFTYWVNZSA-N
• XLogP: 8.81
• TPSA: 269.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1185.15
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2-fluoroethyl)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;(2R,4S)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 158655407) is (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2-fluoroethyl)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;(2R,4S)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

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

The canonical SMILES for (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2-fluoroethyl)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;(2R,4S)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is CC(C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCCF.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1.[H][H].[H][H].[H][H].[H][H].

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

The InChIKey is ICBLORAVKNMXBC-SFTYWVNZSA-N. The full InChI is InChI=1S/C18H15F5N6O.C18H16F4N6O.C17H19FN6O.4H2/c19-17(20)6-12(16(30)27-8-18(21,22)23)29(9-17)13-3-5-25-15(28-13)11-7-26-14-10(11)2-1-4-24-14;19-10-6-13(17(29)26-9-18(20,21)22)28(8-10)14-3-5-24-16(27-14)12-7-25-15-11(12)2-1-4-23-15;1-17(2,16(25)21-9-6-18)24-13-5-8-20-15(23-13)12-10-22-14-11(12)4-3-7-19-14;;;;/h1-5,7,12H,6,8-9H2,(H,24,26)(H,27,30);1-5,7,10,13H,6,8-9H2,(H,23,25)(H,26,29);3-5,7-8,10H,6,9H2,1-2H3,(H,19,22)(H,21,25)(H,20,23,24);4*1H/t12-;10-,13+;;;;;/m10...../s1.

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

(2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2-fluoroethyl)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;(2R,4S)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 1185.15 g/mol, XLogP of 8.81, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2-fluoroethyl)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;(2R,4S)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 158655407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).