tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide

C58H64F6N10O8 — CID 160821414

About tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide

tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 160821414) has the molecular formula C58H64F6N10O8 and a molecular weight of 1143.20 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 160821414
• Molecular Formula: C58H64F6N10O8
• Molecular Weight: 1143.20 g/mol
• Exact Mass: 1142.48
• IUPAC Name: tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.CC(C)(O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
• InChI: InChI=1S/C31H34F3N5O5.C27H30F3N5O3/c1-18(40)19-5-7-20(8-6-19)30(11-13-31(33,34)14-12-30)27(42)38-17-21(32)15-24(38)26(41)37-25-10-9-23-22(36-25)16-35-39(23)28(43)44-29(2,3)4;1-25(2,38)16-3-5-17(6-4-16)26(9-11-27(29,30)12-10-26)24(37)35-15-18(28)13-21(35)23(36)33-22-8-7-19-20(32-22)14-31-34-19/h5-10,16,21,24H,11-15,17H2,1-4H3,(H,36,37,41);3-8,14,18,21,38H,9-13,15H2,1-2H3,(H,31,34)(H,32,33,36)/t21-,24-;18-,21-/m11/s1
• InChIKey: SFPGOBTWBSPREY-JFJKJDJESA-N
• XLogP: 9.65
• TPSA: 234.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.20
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (CID 160821414) is tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is CC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.CC(C)(O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.

What is the InChIKey of tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is SFPGOBTWBSPREY-JFJKJDJESA-N. The full InChI is InChI=1S/C31H34F3N5O5.C27H30F3N5O3/c1-18(40)19-5-7-20(8-6-19)30(11-13-31(33,34)14-12-30)27(42)38-17-21(32)15-24(38)26(41)37-25-10-9-23-22(36-25)16-35-39(23)28(43)44-29(2,3)4;1-25(2,38)16-3-5-17(6-4-16)26(9-11-27(29,30)12-10-26)24(37)35-15-18(28)13-21(35)23(36)33-22-8-7-19-20(32-22)14-31-34-19/h5-10,16,21,24H,11-15,17H2,1-4H3,(H,36,37,41);3-8,14,18,21,38H,9-13,15H2,1-2H3,(H,31,34)(H,32,33,36)/t21-,24-;18-,21-/m11/s1.

What are the key properties of tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?

tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 1143.20 g/mol, XLogP of 9.65, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[(2R,4R)-1-[1-(4-acetylphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 160821414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).