4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C28H33FN6O2 — CID 130362514

About 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 130362514) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
• PubChem CID: 130362514
• Molecular Formula: C28H33FN6O2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.26
• IUPAC Name: 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
• SMILES: CC#CCN[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)C1
• InChI: InChI=1S/C28H33FN6O2/c1-3-4-9-31-19-6-5-10-35(17-19)26-22(29)16-21(27(30)36)25-24(26)20-8-7-18(15-23(20)32-25)28(37)34-13-11-33(2)12-14-34/h7-8,15-16,19,31-32H,5-6,9-14,17H2,1-2H3,(H2,30,36)/t19-/m0/s1
• InChIKey: PGTYVKWFGDDFPH-IBGZPJMESA-N
• XLogP: 2.53
• TPSA: 97.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The IUPAC name of 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 130362514) is 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

What is the SMILES notation for 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The canonical SMILES for 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is CC#CCN[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)C1.

What is the InChIKey of 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The InChIKey is PGTYVKWFGDDFPH-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-3-4-9-31-19-6-5-10-35(17-19)26-22(29)16-21(27(30)36)25-24(26)20-8-7-18(15-23(20)32-25)28(37)34-13-11-33(2)12-14-34/h7-8,15-16,19,31-32H,5-6,9-14,17H2,1-2H3,(H2,30,36)/t19-/m0/s1.

What are the key properties of 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 130362514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).