N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine

C34H35FN6S — CID 145033443

About N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine

N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine (PubChem CID 145033443) has the molecular formula C34H35FN6S and a molecular weight of 578.76 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine
• PubChem CID: 145033443
• Molecular Formula: C34H35FN6S
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.26
• IUPAC Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine
• SMILES: C=C(CC(C)(C)C)Nc1cncc(C(=C)/C(F)=c2/c(-c3nc4c(-c5ccc(C(=C)C)s5)cccc4[nH]3)n[nH]/c2=C/C)c1
• InChI: InChI=1S/C34H35FN6S/c1-9-25-29(30(35)21(5)22-15-23(18-36-17-22)37-20(4)16-34(6,7)8)32(41-40-25)33-38-26-12-10-11-24(31(26)39-33)28-14-13-27(42-28)19(2)3/h9-15,17-18,37,40H,2,4-5,16H2,1,3,6-8H3,(H,38,39)/b25-9+,30-29-
• InChIKey: XYQVRAPUTSFVMA-DQHDTJNWSA-N
• XLogP: 8.06
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine (CID 145033443) is N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine.

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

The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine is C=C(CC(C)(C)C)Nc1cncc(C(=C)/C(F)=c2/c(-c3nc4c(-c5ccc(C(=C)C)s5)cccc4[nH]3)n[nH]/c2=C/C)c1.

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

The InChIKey is XYQVRAPUTSFVMA-DQHDTJNWSA-N. The full InChI is InChI=1S/C34H35FN6S/c1-9-25-29(30(35)21(5)22-15-23(18-36-17-22)37-20(4)16-34(6,7)8)32(41-40-25)33-38-26-12-10-11-24(31(26)39-33)28-14-13-27(42-28)19(2)3/h9-15,17-18,37,40H,2,4-5,16H2,1,3,6-8H3,(H,38,39)/b25-9+,30-29-.

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

N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine has a molecular weight of 578.76 g/mol, XLogP of 8.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine is sourced from PubChem (CID 145033443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).