1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine

C34H33FN6O2S — CID 145252341

About 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine

1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine (PubChem CID 145252341) has the molecular formula C34H33FN6O2S and a molecular weight of 608.74 g/mol. Its IUPAC name is 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine.

Molecular Properties

• Compound Name: 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine
• PubChem CID: 145252341
• Molecular Formula: C34H33FN6O2S
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.24
• IUPAC Name: 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine
• SMILES: C=S(C)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C34H33FN6O2S/c1-44(2,42)38-18-21-12-23(14-25(35)13-21)33-29-17-32(39-30(29)10-11-37-33)34-28-16-22(8-9-31(28)40-41-34)24-15-27(20-36-19-24)43-26-6-4-3-5-7-26/h8-17,19-20,26,39H,1,3-7,18H2,2H3,(H,38,42)(H,40,41)
• InChIKey: SNFAGPNVVJZBLR-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine?

The IUPAC name of 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine (CID 145252341) is 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine.

What is the SMILES notation for 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine?

The canonical SMILES for 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine is C=S(C)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1.

What is the InChIKey of 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine?

The InChIKey is SNFAGPNVVJZBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O2S/c1-44(2,42)38-18-21-12-23(14-25(35)13-21)33-29-17-32(39-30(29)10-11-37-33)34-28-16-22(8-9-31(28)40-41-34)24-15-27(20-36-19-24)43-26-6-4-3-5-7-26/h8-17,19-20,26,39H,1,3-7,18H2,2H3,(H,38,42)(H,40,41).

What are the key properties of 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine?

1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine has a molecular weight of 608.74 g/mol, XLogP of 7.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine is sourced from PubChem (CID 145252341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).