(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

C41H46FN7 — CID 145034378

IUPAC(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cc(F)cc(CCCN6CCCC6)c5)nccc4[nH]3)c2c1)NC(=C)C1CCCCC1
InChIInChI=1S/C41H46FN7/c1-4-29(25-34(5-2)44-27(3)30-13-7-6-8-14-30)31-15-16-36-35(26-31)39(48-47-36)41-45-37-17-18-43-38(40(37)46-41)32-22-28(23-33(42)24-32)12-11-21-49-19-9-10-20-49/h4-5,15-18,22-26,30,44H,2-3,6-14,19-21H2,1H3,(H,45,46)(H,47,48)/b29-4+,34-25+
InChIKeyCNPVSJOIRVOXLB-YNYSWVNQSA-N
MW655.87 g/mol
LogP9.49
Rot. Bonds12

About (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145034378) has the molecular formula C41H46FN7 and a molecular weight of 655.87 g/mol. Its IUPAC name is (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
PubChem CID145034378
Molecular FormulaC41H46FN7
Molecular Weight655.87 g/mol
Exact Mass655.38
IUPAC Name(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cc(F)cc(CCCN6CCCC6)c5)nccc4[nH]3)c2c1)NC(=C)C1CCCCC1
InChIInChI=1S/C41H46FN7/c1-4-29(25-34(5-2)44-27(3)30-13-7-6-8-14-30)31-15-16-36-35(26-31)39(48-47-36)41-45-37-17-18-43-38(40(37)46-41)32-22-28(23-33(42)24-32)12-11-21-49-19-9-10-20-49/h4-5,15-18,22-26,30,44H,2-3,6-14,19-21H2,1H3,(H,45,46)(H,47,48)/b29-4+,34-25+
InChIKeyCNPVSJOIRVOXLB-YNYSWVNQSA-N
XLogP9.49
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.87
LogP ≤ 59.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145034378) is (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cc(F)cc(CCCN6CCCC6)c5)nccc4[nH]3)c2c1)NC(=C)C1CCCCC1.
What is the InChIKey of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?
The InChIKey is CNPVSJOIRVOXLB-YNYSWVNQSA-N. The full InChI is InChI=1S/C41H46FN7/c1-4-29(25-34(5-2)44-27(3)30-13-7-6-8-14-30)31-15-16-36-35(26-31)39(48-47-36)41-45-37-17-18-43-38(40(37)46-41)32-22-28(23-33(42)24-32)12-11-21-49-19-9-10-20-49/h4-5,15-18,22-26,30,44H,2-3,6-14,19-21H2,1H3,(H,45,46)(H,47,48)/b29-4+,34-25+.
What are the key properties of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?
(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 655.87 g/mol, XLogP of 9.49, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145034378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).