N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C31H28F2N8O5 — CID 170712276

About N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 170712276) has the molecular formula C31H28F2N8O5 and a molecular weight of 630.61 g/mol. Its IUPAC name is N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 170712276
• Molecular Formula: C31H28F2N8O5
• Molecular Weight: 630.61 g/mol
• Exact Mass: 630.22
• IUPAC Name: N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• SMILES: CC(C)(Cc1cc2ccc(NC(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4ccccc34)cc2oc1=O)n1ncnn1
• InChI: InChI=1S/C31H28F2N8O5/c1-30(2,41-37-17-36-39-41)13-19-11-18-7-8-20(12-25(18)46-29(19)45)38-28(44)24-14-31(32,33)16-40(24)26(42)15-35-27(43)22-9-10-34-23-6-4-3-5-21(22)23/h3-12,17,24H,13-16H2,1-2H3,(H,35,43)(H,38,44)
• InChIKey: JILDXQNXPNFUOZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 165.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The IUPAC name of N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 170712276) is N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is CC(C)(Cc1cc2ccc(NC(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4ccccc34)cc2oc1=O)n1ncnn1.

What is the InChIKey of N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The InChIKey is JILDXQNXPNFUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N8O5/c1-30(2,41-37-17-36-39-41)13-19-11-18-7-8-20(12-25(18)46-29(19)45)38-28(44)24-14-31(32,33)16-40(24)26(42)15-35-27(43)22-9-10-34-23-6-4-3-5-21(22)23/h3-12,17,24H,13-16H2,1-2H3,(H,35,43)(H,38,44).

What are the key properties of N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 630.61 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 170712276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).