5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine

C34H34FN7S — CID 145250060

About 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine

5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine (PubChem CID 145250060) has the molecular formula C34H34FN7S and a molecular weight of 591.76 g/mol. Its IUPAC name is 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine
• PubChem CID: 145250060
• Molecular Formula: C34H34FN7S
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.26
• IUPAC Name: 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(=C)(=C)C)c6)cccc5[nH]4)c3n2)c1)C(C)C
• InChI: InChI=1S/C34H34FN7S/c1-20(2)21(3)38-26-15-24(18-36-19-26)29-10-11-31-33(40-29)34(42-41-31)32-16-28-27(8-7-9-30(28)39-32)23-12-22(13-25(35)14-23)17-37-43(4,5)6/h7-16,18-20,37-39H,3-5,17H2,1-2,6H3,(H,41,42)
• InChIKey: RWMBSNIQWJNXQH-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	7.86
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-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The IUPAC name of 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine (CID 145250060) is 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine.

What is the SMILES notation for 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The canonical SMILES for 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(=C)(=C)C)c6)cccc5[nH]4)c3n2)c1)C(C)C.

What is the InChIKey of 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The InChIKey is RWMBSNIQWJNXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7S/c1-20(2)21(3)38-26-15-24(18-36-19-26)29-10-11-31-33(40-29)34(42-41-31)32-16-28-27(8-7-9-30(28)39-32)23-12-22(13-25(35)14-23)17-37-43(4,5)6/h7-16,18-20,37-39H,3-5,17H2,1-2,6H3,(H,41,42).

What are the key properties of 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine has a molecular weight of 591.76 g/mol, XLogP of 7.86, 9 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-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145250060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).