(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide

C27H29F3N4O3 — CID 142504326

About (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide

(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 142504326) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 142504326
• Molecular Formula: C27H29F3N4O3
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide
• SMILES: COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]c(C)cc4n3)CCC(F)(F)CC2)cc1
• InChI: InChI=1S/C27H29F3N4O3/c1-16-13-21-20(31-16)7-8-23(32-21)33-24(35)22-14-18(28)15-34(22)25(36)26(9-11-27(29,30)12-10-26)17-3-5-19(37-2)6-4-17/h3-8,13,18,22,31H,9-12,14-15H2,1-2H3,(H,32,33,35)/t18-,22-/m1/s1
• InChIKey: UQDOBHGOLQOJMJ-XMSQKQJNSA-N
• XLogP: 4.90
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide (CID 142504326) is (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide is COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]c(C)cc4n3)CCC(F)(F)CC2)cc1.

What is the InChIKey of (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is UQDOBHGOLQOJMJ-XMSQKQJNSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-16-13-21-20(31-16)7-8-23(32-21)33-24(35)22-14-18(28)15-34(22)25(36)26(9-11-27(29,30)12-10-26)17-3-5-19(37-2)6-4-17/h3-8,13,18,22,31H,9-12,14-15H2,1-2H3,(H,32,33,35)/t18-,22-/m1/s1.

What are the key properties of (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide?

(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142504326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).