5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine

C32H32FN7S — CID 145252838

About 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine

5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine (PubChem CID 145252838) has the molecular formula C32H32FN7S and a molecular weight of 565.72 g/mol. Its IUPAC name is 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine
• PubChem CID: 145252838
• Molecular Formula: C32H32FN7S
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.24
• IUPAC Name: 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine
• SMILES: C=S(=C)(C)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(C)C)c6)cc45)cc23)c1
• InChI: InChI=1S/C32H32FN7S/c1-19(2)37-25-11-23(15-34-16-25)21-6-7-29-27(12-21)32(40-39-29)30-13-26-28(17-35-18-31(26)38-30)22-8-20(9-24(33)10-22)14-36-41(3,4)5/h6-13,15-19,36-38H,3-4,14H2,1-2,5H3,(H,39,40)
• InChIKey: OEJUNCFOCBDBLM-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
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 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine?

The IUPAC name of 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine (CID 145252838) is 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine.

What is the SMILES notation for 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine?

The canonical SMILES for 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine is C=S(=C)(C)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(C)C)c6)cc45)cc23)c1.

What is the InChIKey of 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine?

The InChIKey is OEJUNCFOCBDBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7S/c1-19(2)37-25-11-23(15-34-16-25)21-6-7-29-27(12-21)32(40-39-29)30-13-26-28(17-35-18-31(26)38-30)22-8-20(9-24(33)10-22)14-36-41(3,4)5/h6-13,15-19,36-38H,3-4,14H2,1-2,5H3,(H,39,40).

What are the key properties of 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine?

5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine has a molecular weight of 565.72 g/mol, XLogP of 7.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine is sourced from PubChem (CID 145252838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).