N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

C27H30N6O2S — CID 144928929

About N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 144928929) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 144928929
• Molecular Formula: C27H30N6O2S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: C=S(C)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(C)CC5)c4)cc23)cn1
• InChI: InChI=1S/C27H30N6O2S/c1-18-8-10-33(11-9-18)17-19-12-21(15-28-14-19)20-4-6-24-23(13-20)26(32-31-24)27(34)30-22-5-7-25(29-16-22)36(2,3)35/h4-7,12-16,18H,2,8-11,17H2,1,3H3,(H,30,34)(H,31,32)
• InChIKey: NXHPLEUQDMIEGO-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 144928929) is N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is C=S(C)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(C)CC5)c4)cc23)cn1.

What is the InChIKey of N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is NXHPLEUQDMIEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-18-8-10-33(11-9-18)17-19-12-21(15-28-14-19)20-4-6-24-23(13-20)26(32-31-24)27(34)30-22-5-7-25(29-16-22)36(2,3)35/h4-7,12-16,18H,2,8-11,17H2,1,3H3,(H,30,34)(H,31,32).

What are the key properties of N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 144928929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).