N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine

C34H33FN6 — CID 145033208

About N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine

N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine (PubChem CID 145033208) has the molecular formula C34H33FN6 and a molecular weight of 544.68 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
• PubChem CID: 145033208
• Molecular Formula: C34H33FN6
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.28
• IUPAC Name: N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
• SMILES: C=C(/C=c1/c(-c2nc3c(-c4cccc(F)c4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(NC(=C)C2CCCCC2)c1
• InChI: InChI=1S/C34H33FN6/c1-4-30-29(16-21(2)25-18-27(20-36-19-25)37-22(3)23-10-6-5-7-11-23)33(41-40-30)34-38-31-15-9-14-28(32(31)39-34)24-12-8-13-26(35)17-24/h4,8-9,12-20,23,37,40H,2-3,5-7,10-11H2,1H3,(H,38,39)/b29-16+,30-4+
• InChIKey: ZCSLALPQUSWVNR-WJTWPKJASA-N
• XLogP: 6.95
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

The IUPAC name of N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine (CID 145033208) is N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine is C=C(/C=c1/c(-c2nc3c(-c4cccc(F)c4)cccc3[nH]2)n[nH]/c1=C/C)c1cncc(NC(=C)C2CCCCC2)c1.

What is the InChIKey of N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

The InChIKey is ZCSLALPQUSWVNR-WJTWPKJASA-N. The full InChI is InChI=1S/C34H33FN6/c1-4-30-29(16-21(2)25-18-27(20-36-19-25)37-22(3)23-10-6-5-7-11-23)33(41-40-30)34-38-31-15-9-14-28(32(31)39-34)24-12-8-13-26(35)17-24/h4,8-9,12-20,23,37,40H,2-3,5-7,10-11H2,1H3,(H,38,39)/b29-16+,30-4+.

What are the key properties of N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine has a molecular weight of 544.68 g/mol, XLogP of 6.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine is sourced from PubChem (CID 145033208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).