2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide

C31H30FN5O3S — CID 144763745

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide (PubChem CID 144763745) has the molecular formula C31H30FN5O3S and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
• PubChem CID: 144763745
• Molecular Formula: C31H30FN5O3S
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.21
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c([C@@H]3CCCN(C(=O)c4cc5ncccc5[nH]4)C3)cc12
• InChI: InChI=1S/C31H30FN5O3S/c1-33-30(38)28-22-14-21(26(36(2)41-3)16-27(22)40-29(28)18-8-10-20(32)11-9-18)19-6-5-13-37(17-19)31(39)25-15-24-23(35-25)7-4-12-34-24/h4,7-12,14-16,19,35H,5-6,13,17H2,1-3H3,(H,33,38)/t19-/m1/s1
• InChIKey: CRVLDBMCFUVJNX-LJQANCHMSA-N
• XLogP: 6.21
• TPSA: 94.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide (CID 144763745) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c([C@@H]3CCCN(C(=O)c4cc5ncccc5[nH]4)C3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide?

The InChIKey is CRVLDBMCFUVJNX-LJQANCHMSA-N. The full InChI is InChI=1S/C31H30FN5O3S/c1-33-30(38)28-22-14-21(26(36(2)41-3)16-27(22)40-29(28)18-8-10-20(32)11-9-18)19-6-5-13-37(17-19)31(39)25-15-24-23(35-25)7-4-12-34-24/h4,7-12,14-16,19,35H,5-6,13,17H2,1-3H3,(H,33,38)/t19-/m1/s1.

What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide has a molecular weight of 571.68 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144763745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).