1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine

C34H34FN7S — CID 145249879

About 1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine

1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (PubChem CID 145249879) has the molecular formula C34H34FN7S and a molecular weight of 591.76 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
• PubChem CID: 145249879
• Molecular Formula: C34H34FN7S
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.26
• IUPAC Name: 1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
• SMILES: C=S(=C)(C)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)nc45)cc23)c1
• InChI: InChI=1S/C34H34FN7S/c1-43(2,3)37-19-22-13-24(16-26(35)15-22)27-7-6-8-30-28(27)17-32(38-30)34-33-31(40-41-34)10-9-29(39-33)25-14-23(18-36-20-25)21-42-11-4-5-12-42/h6-10,13-18,20,37-38H,1-2,4-5,11-12,19,21H2,3H3,(H,40,41)
• InChIKey: TVVLMEZSJLQRFT-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	6.87
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-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The IUPAC name of 1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (CID 145249879) is 1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.

What is the SMILES notation for 1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The canonical SMILES for 1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is C=S(=C)(C)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)nc45)cc23)c1.

What is the InChIKey of 1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The InChIKey is TVVLMEZSJLQRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7S/c1-43(2,3)37-19-22-13-24(16-26(35)15-22)27-7-6-8-30-28(27)17-32(38-30)34-33-31(40-41-34)10-9-29(39-33)25-14-23(18-36-20-25)21-42-11-4-5-12-42/h6-10,13-18,20,37-38H,1-2,4-5,11-12,19,21H2,3H3,(H,40,41).

What are the key properties of 1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine has a molecular weight of 591.76 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is sourced from PubChem (CID 145249879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).