tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid

C80H85F9N14O14 — CID 157145975

About tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid

tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 157145975) has the molecular formula C80H85F9N14O14 and a molecular weight of 1637.63 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
• PubChem CID: 157145975
• Molecular Formula: C80H85F9N14O14
• Molecular Weight: 1637.63 g/mol
• Exact Mass: 1636.62
• IUPAC Name: tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)n1ncc2cc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc21.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CC(F)(F)C2)cc1.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CC(F)(F)C2)cc1.COc1ccc(C2(C(=O)O)CC(F)(F)C2)cc1
• InChI: InChI=1S/C28H30F3N5O5.C23H22F3N5O3.C17H21FN4O3.C12H12F2O3/c1-26(2,3)41-25(39)36-20-9-10-22(33-19(20)12-32-36)34-23(37)21-11-17(29)13-35(21)24(38)27(14-28(30,31)15-27)16-5-7-18(40-4)8-6-16;1-34-15-4-2-13(3-5-15)22(11-23(25,26)12-22)21(33)31-10-14(24)8-18(31)20(32)29-19-7-6-16-17(28-19)9-27-30-16;1-17(2,3)25-16(24)22-14-5-4-12(6-10(14)8-20-22)21-15(23)13-7-11(18)9-19-13;1-17-9-4-2-8(3-5-9)11(10(15)16)6-12(13,14)7-11/h5-10,12,17,21H,11,13-15H2,1-4H3,(H,33,34,37);2-7,9,14,18H,8,10-12H2,1H3,(H,27,30)(H,28,29,32);4-6,8,11,13,19H,7,9H2,1-3H3,(H,21,23);2-5H,6-7H2,1H3,(H,15,16)/t17-,21-;14-,18-;11-,13-;/m111./s1
• InChIKey: AKRZXBAFARZKAM-AHWIHODQSA-N
• XLogP: 12.58
• TPSA: 347.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1637.63
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid?

The IUPAC name of tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 157145975) is tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid.

What is the SMILES notation for tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid?

The canonical SMILES for tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)n1ncc2cc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc21.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CC(F)(F)C2)cc1.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CC(F)(F)C2)cc1.COc1ccc(C2(C(=O)O)CC(F)(F)C2)cc1.

What is the InChIKey of tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid?

The InChIKey is AKRZXBAFARZKAM-AHWIHODQSA-N. The full InChI is InChI=1S/C28H30F3N5O5.C23H22F3N5O3.C17H21FN4O3.C12H12F2O3/c1-26(2,3)41-25(39)36-20-9-10-22(33-19(20)12-32-36)34-23(37)21-11-17(29)13-35(21)24(38)27(14-28(30,31)15-27)16-5-7-18(40-4)8-6-16;1-34-15-4-2-13(3-5-15)22(11-23(25,26)12-22)21(33)31-10-14(24)8-18(31)20(32)29-19-7-6-16-17(28-19)9-27-30-16;1-17(2,3)25-16(24)22-14-5-4-12(6-10(14)8-20-22)21-15(23)13-7-11(18)9-19-13;1-17-9-4-2-8(3-5-9)11(10(15)16)6-12(13,14)7-11/h5-10,12,17,21H,11,13-15H2,1-4H3,(H,33,34,37);2-7,9,14,18H,8,10-12H2,1H3,(H,27,30)(H,28,29,32);4-6,8,11,13,19H,7,9H2,1-3H3,(H,21,23);2-5H,6-7H2,1H3,(H,15,16)/t17-,21-;14-,18-;11-,13-;/m111./s1.

What are the key properties of tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid?

tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 1637.63 g/mol, XLogP of 12.58, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;(2R,4R)-1-[3,3-difluoro-1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;3,3-difluoro-1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 157145975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).