N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide

C31H31FN6O — CID 146233127

About N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide

N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide (PubChem CID 146233127) has the molecular formula C31H31FN6O and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
• PubChem CID: 146233127
• Molecular Formula: C31H31FN6O
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
• SMILES: C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(-c4ccc(F)cc4)nc3)c2c1)CN1CCCCC1
• InChI: InChI=1S/C31H31FN6O/c1-21(16-22(18-33-2)20-38-14-4-3-5-15-38)24-8-12-29-27(17-24)30(37-36-29)31(39)35-26-11-13-28(34-19-26)23-6-9-25(32)10-7-23/h6-13,16-19H,2-5,14-15,20H2,1H3,(H,35,39)(H,36,37)/b21-16+,22-18+
• InChIKey: UYYBXWRILSAVFI-HFXUAKQVSA-N
• XLogP: 6.49
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?

The IUPAC name of N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide (CID 146233127) is N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?

The canonical SMILES for N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide is C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(-c4ccc(F)cc4)nc3)c2c1)CN1CCCCC1.

What is the InChIKey of N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?

The InChIKey is UYYBXWRILSAVFI-HFXUAKQVSA-N. The full InChI is InChI=1S/C31H31FN6O/c1-21(16-22(18-33-2)20-38-14-4-3-5-15-38)24-8-12-29-27(17-24)30(37-36-29)31(39)35-26-11-13-28(34-19-26)23-6-9-25(32)10-7-23/h6-13,16-19H,2-5,14-15,20H2,1H3,(H,35,39)(H,36,37)/b21-16+,22-18+.

What are the key properties of N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?

N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 146233127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).