(3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine

C30H28ClN7S — CID 145244769

About (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine (PubChem CID 145244769) has the molecular formula C30H28ClN7S and a molecular weight of 554.12 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145244769
• Molecular Formula: C30H28ClN7S
• Molecular Weight: 554.12 g/mol
• Exact Mass: 553.18
• IUPAC Name: (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(Cl)s5)nccc4[nH]3)c2n1)NC(CCC)=C1CC1
• InChI: InChI=1S/C30H28ClN7S/c1-4-7-20(18-8-9-18)33-19(6-3)16-17(5-2)21-10-11-23-27(34-21)29(38-37-23)30-35-22-14-15-32-28(26(22)36-30)24-12-13-25(31)39-24/h5-6,10-16,33H,3-4,7-9H2,1-2H3,(H,35,36)(H,37,38)/b17-5+,19-16+
• InChIKey: SAQXJRHGJSBPMR-UFNDXXBESA-N
• XLogP: 8.19
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.12
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine (CID 145244769) is (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(Cl)s5)nccc4[nH]3)c2n1)NC(CCC)=C1CC1.

What is the InChIKey of (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine?

The InChIKey is SAQXJRHGJSBPMR-UFNDXXBESA-N. The full InChI is InChI=1S/C30H28ClN7S/c1-4-7-20(18-8-9-18)33-19(6-3)16-17(5-2)21-10-11-23-27(34-21)29(38-37-23)30-35-22-14-15-32-28(26(22)36-30)24-12-13-25(31)39-24/h5-6,10-16,33H,3-4,7-9H2,1-2H3,(H,35,36)(H,37,38)/b17-5+,19-16+.

What are the key properties of (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine has a molecular weight of 554.12 g/mol, XLogP of 8.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclopropylidenebutyl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145244769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).