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

C90H106F6N12O17 — CID 159550225

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

tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,3R)-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 159550225) has the molecular formula C90H106F6N12O17 and a molecular weight of 1741.89 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,3R)-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,3R)-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
• PubChem CID: 159550225
• Molecular Formula: C90H106F6N12O17
• Molecular Weight: 1741.89 g/mol
• Exact Mass: 1740.77
• IUPAC Name: tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,3R)-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
• SMILES: CO[C@@H]1CCN[C@H]1C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1.COc1ccc(C2(C(=O)N3CC[C@@H](O)[C@@H]3C(=O)Nc3ccc4[nH]ccc4n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CC[C@@H](OC)[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)O)CCC(F)(F)CC2)cc1
• InChI: InChI=1S/C32H38F2N4O6.C26H28F2N4O4.C18H24N4O4.C14H16F2O3/c1-30(2,3)44-29(41)37-18-12-22-23(37)10-11-25(35-22)36-27(39)26-24(43-5)13-19-38(26)28(40)31(14-16-32(33,34)17-15-31)20-6-8-21(42-4)9-7-20;1-36-17-4-2-16(3-5-17)25(10-12-26(27,28)13-11-25)24(35)32-15-9-20(33)22(32)23(34)31-21-7-6-18-19(30-21)8-14-29-18;1-18(2,3)26-17(24)22-10-8-11-12(22)5-6-14(20-11)21-16(23)15-13(25-4)7-9-19-15;1-19-11-4-2-10(3-5-11)13(12(17)18)6-8-14(15,16)9-7-13/h6-12,18,24,26H,13-17,19H2,1-5H3,(H,35,36,39);2-8,14,20,22,29,33H,9-13,15H2,1H3,(H,30,31,34);5-6,8,10,13,15,19H,7,9H2,1-4H3,(H,20,21,23);2-5H,6-9H2,1H3,(H,17,18)/t24-,26-;20-,22-;13-,15-;/m111./s1
• InChIKey: MFHHEKQHKRPBRS-ZJOISSNYSA-N
• XLogP: 14.51
• TPSA: 360.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1741.89
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,3R)-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid (CID 159550225) is tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,3R)-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid.

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

The canonical SMILES for tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,3R)-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid is CO[C@@H]1CCN[C@H]1C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1.COc1ccc(C2(C(=O)N3CC[C@@H](O)[C@@H]3C(=O)Nc3ccc4[nH]ccc4n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3CC[C@@H](OC)[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)O)CCC(F)(F)CC2)cc1.

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

The InChIKey is MFHHEKQHKRPBRS-ZJOISSNYSA-N. The full InChI is InChI=1S/C32H38F2N4O6.C26H28F2N4O4.C18H24N4O4.C14H16F2O3/c1-30(2,3)44-29(41)37-18-12-22-23(37)10-11-25(35-22)36-27(39)26-24(43-5)13-19-38(26)28(40)31(14-16-32(33,34)17-15-31)20-6-8-21(42-4)9-7-20;1-36-17-4-2-16(3-5-17)25(10-12-26(27,28)13-11-25)24(35)32-15-9-20(33)22(32)23(34)31-21-7-6-18-19(30-21)8-14-29-18;1-18(2,3)26-17(24)22-10-8-11-12(22)5-6-14(20-11)21-16(23)15-13(25-4)7-9-19-15;1-19-11-4-2-10(3-5-11)13(12(17)18)6-8-14(15,16)9-7-13/h6-12,18,24,26H,13-17,19H2,1-5H3,(H,35,36,39);2-8,14,20,22,29,33H,9-13,15H2,1H3,(H,30,31,34);5-6,8,10,13,15,19H,7,9H2,1-4H3,(H,20,21,23);2-5H,6-9H2,1H3,(H,17,18)/t24-,26-;20-,22-;13-,15-;/m111./s1.

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

tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,3R)-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 1741.89 g/mol, XLogP of 14.51, 17 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,3R)-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate;(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159550225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).