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

C85H96F9N15O14 — CID 158893129

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

tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(3-methoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 158893129) has the molecular formula C85H96F9N15O14 and a molecular weight of 1722.78 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(3-methoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
• PubChem CID: 158893129
• Molecular Formula: C85H96F9N15O14
• Molecular Weight: 1722.78 g/mol
• Exact Mass: 1721.71
• IUPAC Name: tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc21.COc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)c1.COc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)c1.COc1cccc(C2(C(=O)O)CCC(F)(F)CC2)c1
• InChI: InChI=1S/C30H34F3N5O5.C25H26F3N5O3.C16H20FN5O3.C14H16F2O3/c1-28(2,3)43-27(41)38-22-8-9-24(35-21(22)16-34-38)36-25(39)23-15-19(31)17-37(23)26(40)29(10-12-30(32,33)13-11-29)18-6-5-7-20(14-18)42-4;1-36-17-4-2-3-15(11-17)24(7-9-25(27,28)10-8-24)23(35)33-14-16(26)12-20(33)22(34)31-21-6-5-18-19(30-21)13-29-32-18;1-16(2,3)25-15(24)22-12-4-5-13(20-11(12)8-19-22)21-14(23)10-6-9(17)7-18-10;1-19-11-4-2-3-10(9-11)13(12(17)18)5-7-14(15,16)8-6-13/h5-9,14,16,19,23H,10-13,15,17H2,1-4H3,(H,35,36,39);2-6,11,13,16,20H,7-10,12,14H2,1H3,(H,29,32)(H,30,31,34);4-5,8-10,18H,6-7H2,1-3H3,(H,20,21,23);2-4,9H,5-8H2,1H3,(H,17,18)/t19-,23-;16-,20-;9-,10-;/m111./s1
• InChIKey: JEMHQSCHJQSDRL-MJWYZLRRSA-N
• XLogP: 14.32
• TPSA: 360.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.78
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(3-methoxyphenyl)cyclohexane-1-carboxylic acid (CID 158893129) is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(3-methoxyphenyl)cyclohexane-1-carboxylic acid.

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

The canonical SMILES for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(3-methoxyphenyl)cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc21.COc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)c1.COc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)c1.COc1cccc(C2(C(=O)O)CCC(F)(F)CC2)c1.

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

The InChIKey is JEMHQSCHJQSDRL-MJWYZLRRSA-N. The full InChI is InChI=1S/C30H34F3N5O5.C25H26F3N5O3.C16H20FN5O3.C14H16F2O3/c1-28(2,3)43-27(41)38-22-8-9-24(35-21(22)16-34-38)36-25(39)23-15-19(31)17-37(23)26(40)29(10-12-30(32,33)13-11-29)18-6-5-7-20(14-18)42-4;1-36-17-4-2-3-15(11-17)24(7-9-25(27,28)10-8-24)23(35)33-14-16(26)12-20(33)22(34)31-21-6-5-18-19(30-21)13-29-32-18;1-16(2,3)25-15(24)22-12-4-5-13(20-11(12)8-19-22)21-14(23)10-6-9(17)7-18-10;1-19-11-4-2-3-10(9-11)13(12(17)18)5-7-14(15,16)8-6-13/h5-9,14,16,19,23H,10-13,15,17H2,1-4H3,(H,35,36,39);2-6,11,13,16,20H,7-10,12,14H2,1H3,(H,29,32)(H,30,31,34);4-5,8-10,18H,6-7H2,1-3H3,(H,20,21,23);2-4,9H,5-8H2,1H3,(H,17,18)/t19-,23-;16-,20-;9-,10-;/m111./s1.

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

tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(3-methoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 1722.78 g/mol, XLogP of 14.32, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(3-methoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158893129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).