(2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C30H27F2N5O5 — CID 170963183

About (2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 170963183) has the molecular formula C30H27F2N5O5 and a molecular weight of 575.57 g/mol. Its IUPAC name is (2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 170963183
• Molecular Formula: C30H27F2N5O5
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.20
• IUPAC Name: (2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc2oc3ccc(C(=O)NCC(=O)N4C[C@H](OC(F)F)C[C@H]4C(=O)NCc4cc5cnccc5[nH]4)cc3c2c1
• InChI: InChI=1S/C30H27F2N5O5/c1-16-2-4-25-21(8-16)22-10-17(3-5-26(22)42-25)28(39)35-14-27(38)37-15-20(41-30(31)32)11-24(37)29(40)34-13-19-9-18-12-33-7-6-23(18)36-19/h2-10,12,20,24,30,36H,11,13-15H2,1H3,(H,34,40)(H,35,39)/t20-,24+/m1/s1
• InChIKey: RVAGRPDRTUXIDU-YKSBVNFPSA-N
• XLogP: 4.03
• TPSA: 129.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	4.03
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-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 170963183) is (2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)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-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1ccc2oc3ccc(C(=O)NCC(=O)N4C[C@H](OC(F)F)C[C@H]4C(=O)NCc4cc5cnccc5[nH]4)cc3c2c1.

What is the InChIKey of (2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is RVAGRPDRTUXIDU-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H27F2N5O5/c1-16-2-4-25-21(8-16)22-10-17(3-5-26(22)42-25)28(39)35-14-27(38)37-15-20(41-30(31)32)11-24(37)29(40)34-13-19-9-18-12-33-7-6-23(18)36-19/h2-10,12,20,24,30,36H,11,13-15H2,1H3,(H,34,40)(H,35,39)/t20-,24+/m1/s1.

What are the key properties of (2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

(2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 575.57 g/mol, XLogP of 4.03, 8 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-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170963183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).