(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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide)

C₇₁H₆₆F₁₄N₂₄O₄ — CID 159997541

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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide)

(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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide) (PubChem CID 159997541) has the molecular formula C₇₁H₆₆F₁₄N₂₄O₄ and a molecular weight of 1585.44 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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide).

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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide)
• PubChem CID: 159997541
• Molecular Formula: C₇₁H₆₆F₁₄N₂₄O₄
• Molecular Weight: 1585.44 g/mol
• Exact Mass: 1584.55
• 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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide)
• 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.O=C(NCC(F)(F)F)[C@H]1C[C@@H](F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1
• InChI: InChI=1S/C18H15F5N6O.2C18H16F4N6O.C17H19FN6O/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;2*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);2*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)/t12-;2*10-,13-;/m111./s1
• InChIKey: OHSUBNXGUWORNA-WYOXADDPSA-N
• XLogP: 10.44
• TPSA: 355.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1585.44
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide)?

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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide) (CID 159997541) 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;bis((2R,4R)-4-fluoro-1-[2-(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)-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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide)?

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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide) 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.O=C(NCC(F)(F)F)[C@H]1C[C@@H](F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1.

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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide)?

The InChIKey is OHSUBNXGUWORNA-WYOXADDPSA-N. The full InChI is InChI=1S/C18H15F5N6O.2C18H16F4N6O.C17H19FN6O/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;2*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);2*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)/t12-;2*10-,13-;/m111./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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide)?

(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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide) has a molecular weight of 1585.44 g/mol, XLogP of 10.44, 18 rotatable bonds, 9 hydrogen bond donors, and 20 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;bis((2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide) is sourced from PubChem (CID 159997541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159997541 — identifiers, structure, computed properties (public domain)

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