acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine

C33H31F2N7 — CID 145035632

About acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine

acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine (PubChem CID 145035632) has the molecular formula C33H31F2N7 and a molecular weight of 563.66 g/mol. Its IUPAC name is acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine.

Molecular Properties

• Compound Name: acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine
• PubChem CID: 145035632
• Molecular Formula: C33H31F2N7
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.26
• IUPAC Name: acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine
• SMILES: C#C.C=C(Nc1cncc(-c2ncc(N)c(Cc3nc4nccc(-c5cccc(F)c5)c4[nH]3)c2F)c1)C1CCCCC1
• InChI: InChI=1S/C31H29F2N7.C2H2/c1-18(19-6-3-2-4-7-19)38-23-13-21(15-35-16-23)29-28(33)25(26(34)17-37-29)14-27-39-30-24(10-11-36-31(30)40-27)20-8-5-9-22(32)12-20;1-2/h5,8-13,15-17,19,38H,1-4,6-7,14,34H2,(H,36,39,40);1-2H
• InChIKey: BDBLFXOHSROQMF-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine?

The IUPAC name of acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine (CID 145035632) is acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine.

What is the SMILES notation for acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine?

The canonical SMILES for acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine is C#C.C=C(Nc1cncc(-c2ncc(N)c(Cc3nc4nccc(-c5cccc(F)c5)c4[nH]3)c2F)c1)C1CCCCC1.

What is the InChIKey of acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine?

The InChIKey is BDBLFXOHSROQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7.C2H2/c1-18(19-6-3-2-4-7-19)38-23-13-21(15-35-16-23)29-28(33)25(26(34)17-37-29)14-27-39-30-24(10-11-36-31(30)40-27)20-8-5-9-22(32)12-20;1-2/h5,8-13,15-17,19,38H,1-4,6-7,14,34H2,(H,36,39,40);1-2H.

What are the key properties of acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine?

acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine has a molecular weight of 563.66 g/mol, XLogP of 7.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine is sourced from PubChem (CID 145035632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).