N-but-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

C31H29FN6S — CID 145033375

About N-but-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-but-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 145033375) has the molecular formula C31H29FN6S and a molecular weight of 536.68 g/mol. Its IUPAC name is N-but-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-but-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: 145033375
• Molecular Formula: C31H29FN6S
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.22
• IUPAC Name: N-but-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)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/C31H29FN6S/c1-7-18(5)34-21-14-20(15-33-16-21)19(6)28(32)27-23(8-2)37-38-30(27)31-35-24-11-9-10-22(29(24)36-31)26-13-12-25(39-26)17(3)4/h8-16,34,37H,3,5-7H2,1-2,4H3,(H,35,36)/b23-8+,28-27-
• InChIKey: QTYHMSPJPYYANA-RUNHVZSYSA-N
• XLogP: 7.04
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-but-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-but-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 145033375) is N-but-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-but-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-but-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)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-but-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 QTYHMSPJPYYANA-RUNHVZSYSA-N. The full InChI is InChI=1S/C31H29FN6S/c1-7-18(5)34-21-14-20(15-33-16-21)19(6)28(32)27-23(8-2)37-38-30(27)31-35-24-11-9-10-22(29(24)36-31)26-13-12-25(39-26)17(3)4/h8-16,34,37H,3,5-7H2,1-2,4H3,(H,35,36)/b23-8+,28-27-.

What are the key properties of N-but-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-but-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 536.68 g/mol, XLogP of 7.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-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 145033375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).