(2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C30H29F3N6O4 — CID 170962553

About (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 170962553) has the molecular formula C30H29F3N6O4 and a molecular weight of 594.59 g/mol. Its IUPAC name is (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 170962553
• Molecular Formula: C30H29F3N6O4
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.22
• IUPAC Name: (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(Nc2cccc(C(=O)NCC(=O)N3C[C@H](OC(F)F)C[C@H]3C(=O)NCc3cc4cnccc4[nH]3)c2)c(F)c1
• InChI: InChI=1S/C30H29F3N6O4/c1-17-5-6-25(23(31)9-17)37-20-4-2-3-18(10-20)28(41)36-15-27(40)39-16-22(43-30(32)33)12-26(39)29(42)35-14-21-11-19-13-34-8-7-24(19)38-21/h2-11,13,22,26,30,37-38H,12,14-16H2,1H3,(H,35,42)(H,36,41)/t22-,26+/m1/s1
• InChIKey: AVKUUKJVMZARMZ-GJZUVCINSA-N
• XLogP: 4.01
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 170962553) is (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1ccc(Nc2cccc(C(=O)NCC(=O)N3C[C@H](OC(F)F)C[C@H]3C(=O)NCc3cc4cnccc4[nH]3)c2)c(F)c1.

What is the InChIKey of (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is AVKUUKJVMZARMZ-GJZUVCINSA-N. The full InChI is InChI=1S/C30H29F3N6O4/c1-17-5-6-25(23(31)9-17)37-20-4-2-3-18(10-20)28(41)36-15-27(40)39-16-22(43-30(32)33)12-26(39)29(42)35-14-21-11-19-13-34-8-7-24(19)38-21/h2-11,13,22,26,30,37-38H,12,14-16H2,1H3,(H,35,42)(H,36,41)/t22-,26+/m1/s1.

What are the key properties of (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

(2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 594.59 g/mol, XLogP of 4.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170962553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).