4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide

C34H32FN5O4 — CID 174734552

About 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide

4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide (PubChem CID 174734552) has the molecular formula C34H32FN5O4 and a molecular weight of 593.66 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide
• PubChem CID: 174734552
• Molecular Formula: C34H32FN5O4
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.24
• IUPAC Name: 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide
• SMILES: NCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCC(CO)CC4)ccc3c12
• InChI: InChI=1S/C34H32FN5O4/c35-22-7-4-20(5-8-22)33(43)39-28-3-1-2-23(27(28)17-36)24-10-11-26(32(37)42)31-30(24)25-9-6-21(16-29(25)38-31)34(44)40-14-12-19(18-41)13-15-40/h1-11,16,19,38,41H,12-15,17-18,36H2,(H2,37,42)(H,39,43)
• InChIKey: LIOSCRNXBXNQOA-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 154.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide?

The IUPAC name of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide (CID 174734552) is 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide.

What is the SMILES notation for 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide?

The canonical SMILES for 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide is NCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCC(CO)CC4)ccc3c12.

What is the InChIKey of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide?

The InChIKey is LIOSCRNXBXNQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O4/c35-22-7-4-20(5-8-22)33(43)39-28-3-1-2-23(27(28)17-36)24-10-11-26(32(37)42)31-30(24)25-9-6-21(16-29(25)38-31)34(44)40-14-12-19(18-41)13-15-40/h1-11,16,19,38,41H,12-15,17-18,36H2,(H2,37,42)(H,39,43).

What are the key properties of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide?

4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide has a molecular weight of 593.66 g/mol, XLogP of 4.78, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide is sourced from PubChem (CID 174734552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).