5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine

C35H38FN7S — CID 145032835

About 5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine

5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine (PubChem CID 145032835) has the molecular formula C35H38FN7S and a molecular weight of 607.80 g/mol. Its IUPAC name is 5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
• PubChem CID: 145032835
• Molecular Formula: C35H38FN7S
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.29
• IUPAC Name: 5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
• SMILES: C=C(CCC)Nc1cncc(C(=C)/C=c2/c(-c3nc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)cccc4[nH]3)n[nH]/c2=C/C)c1
• InChI: InChI=1S/C35H38FN7S/c1-8-11-23(4)39-28-18-26(20-37-21-28)22(3)14-30-31(9-2)42-43-34(30)35-40-32-13-10-12-29(33(32)41-35)25-15-24(16-27(36)17-25)19-38-44(5,6)7/h9-10,12-18,20-21,38-39,42H,3-6,8,11,19H2,1-2,7H3,(H,40,41)/b30-14+,31-9+
• InChIKey: KWKDOGCVTXJIPR-FHSAZBFWSA-N
• XLogP: 6.48
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	6.48
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-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The IUPAC name of 5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine (CID 145032835) is 5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine.

What is the SMILES notation for 5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The canonical SMILES for 5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine is C=C(CCC)Nc1cncc(C(=C)/C=c2/c(-c3nc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)cccc4[nH]3)n[nH]/c2=C/C)c1.

What is the InChIKey of 5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The InChIKey is KWKDOGCVTXJIPR-FHSAZBFWSA-N. The full InChI is InChI=1S/C35H38FN7S/c1-8-11-23(4)39-28-18-26(20-37-21-28)22(3)14-30-31(9-2)42-43-34(30)35-40-32-13-10-12-29(33(32)41-35)25-15-24(16-27(36)17-25)19-38-44(5,6)7/h9-10,12-18,20-21,38-39,42H,3-6,8,11,19H2,1-2,7H3,(H,40,41)/b30-14+,31-9+.

What are the key properties of 5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine has a molecular weight of 607.80 g/mol, XLogP of 6.48, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine is sourced from PubChem (CID 145032835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).