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

C27H24F3N5O5S — CID 170962860

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

(2S,4R)-4-(difluoromethoxy)-1-[2-[(4-fluoro-3-thiophen-3-yloxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 170962860) has the molecular formula C27H24F3N5O5S and a molecular weight of 587.58 g/mol. Its IUPAC name is (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-fluoro-3-thiophen-3-yloxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-fluoro-3-thiophen-3-yloxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 170962860
• Molecular Formula: C27H24F3N5O5S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.15
• IUPAC Name: (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-fluoro-3-thiophen-3-yloxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1cc2cnccc2[nH]1)c1ccc(F)c(Oc2ccsc2)c1
• InChI: InChI=1S/C27H24F3N5O5S/c28-20-2-1-15(8-23(20)39-18-4-6-41-14-18)25(37)33-12-24(36)35-13-19(40-27(29)30)9-22(35)26(38)32-11-17-7-16-10-31-5-3-21(16)34-17/h1-8,10,14,19,22,27,34H,9,11-13H2,(H,32,38)(H,33,37)/t19-,22+/m1/s1
• InChIKey: VAENNKAPLUEERF-KNQAVFIVSA-N
• XLogP: 3.81
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-fluoro-3-thiophen-3-yloxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 170962860) is (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-fluoro-3-thiophen-3-yloxybenzoyl)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-[(4-fluoro-3-thiophen-3-yloxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-fluoro-3-thiophen-3-yloxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1cc2cnccc2[nH]1)c1ccc(F)c(Oc2ccsc2)c1.

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

The InChIKey is VAENNKAPLUEERF-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H24F3N5O5S/c28-20-2-1-15(8-23(20)39-18-4-6-41-14-18)25(37)33-12-24(36)35-13-19(40-27(29)30)9-22(35)26(38)32-11-17-7-16-10-31-5-3-21(16)34-17/h1-8,10,14,19,22,27,34H,9,11-13H2,(H,32,38)(H,33,37)/t19-,22+/m1/s1.

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

(2S,4R)-4-(difluoromethoxy)-1-[2-[(4-fluoro-3-thiophen-3-yloxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 587.58 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-fluoro-3-thiophen-3-yloxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170962860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).