N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol

C31H32FN5O4S — CID 156718084

About N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol

N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol (PubChem CID 156718084) has the molecular formula C31H32FN5O4S and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol.

Molecular Properties

• Compound Name: N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol
• PubChem CID: 156718084
• Molecular Formula: C31H32FN5O4S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.22
• IUPAC Name: N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol
• SMILES: CC1COc2c1cc(CCNC(=O)c1cc(NC(=O)NC3(C)CC3)c3ncccc3c1)nc2-c1ccc(F)cc1.OS
• InChI: InChI=1S/C31H30FN5O3.H2OS/c1-18-17-40-28-24(18)16-23(35-27(28)19-5-7-22(32)8-6-19)9-13-34-29(38)21-14-20-4-3-12-33-26(20)25(15-21)36-30(39)37-31(2)10-11-31;1-2/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,34,38)(H2,36,37,39);1-2H
• InChIKey: YFGKEOGYQOHDRJ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 125.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol?

The IUPAC name of N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol (CID 156718084) is N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol.

What is the SMILES notation for N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol?

The canonical SMILES for N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol is CC1COc2c1cc(CCNC(=O)c1cc(NC(=O)NC3(C)CC3)c3ncccc3c1)nc2-c1ccc(F)cc1.OS.

What is the InChIKey of N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol?

The InChIKey is YFGKEOGYQOHDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3.H2OS/c1-18-17-40-28-24(18)16-23(35-27(28)19-5-7-22(32)8-6-19)9-13-34-29(38)21-14-20-4-3-12-33-26(20)25(15-21)36-30(39)37-31(2)10-11-31;1-2/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,34,38)(H2,36,37,39);1-2H.

What are the key properties of N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol?

N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol has a molecular weight of 589.69 g/mol, XLogP of 5.97, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol is sourced from PubChem (CID 156718084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).