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

C30H29F2N5O5 — CID 174197360

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

(2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 174197360) has the molecular formula C30H29F2N5O5 and a molecular weight of 577.59 g/mol. Its IUPAC name is (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-methylphenoxy)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-(4-methylphenoxy)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 174197360
• Molecular Formula: C30H29F2N5O5
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.21
• IUPAC Name: (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(Oc2cccc(C(=O)NCC(=O)N3C[C@H](OC(F)F)C[C@H]3C(=O)NCc3cc4cnccc4[nH]3)c2)cc1
• InChI: InChI=1S/C30H29F2N5O5/c1-18-5-7-22(8-6-18)41-23-4-2-3-19(12-23)28(39)35-16-27(38)37-17-24(42-30(31)32)13-26(37)29(40)34-15-21-11-20-14-33-10-9-25(20)36-21/h2-12,14,24,26,30,36H,13,15-17H2,1H3,(H,34,40)(H,35,39)/t24-,26+/m1/s1
• InChIKey: CZHZMVNEIXPDGE-RSXGOPAZSA-N
• XLogP: 3.92
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-methylphenoxy)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-(4-methylphenoxy)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 174197360) is (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-methylphenoxy)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-(4-methylphenoxy)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-(4-methylphenoxy)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1ccc(Oc2cccc(C(=O)NCC(=O)N3C[C@H](OC(F)F)C[C@H]3C(=O)NCc3cc4cnccc4[nH]3)c2)cc1.

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

The InChIKey is CZHZMVNEIXPDGE-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H29F2N5O5/c1-18-5-7-22(8-6-18)41-23-4-2-3-19(12-23)28(39)35-16-27(38)37-17-24(42-30(31)32)13-26(37)29(40)34-15-21-11-20-14-33-10-9-25(20)36-21/h2-12,14,24,26,30,36H,13,15-17H2,1H3,(H,34,40)(H,35,39)/t24-,26+/m1/s1.

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

(2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 577.59 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 174197360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).