(3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

About (3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145308161) has the molecular formula C25H24N6 and a molecular weight of 408.51 g/mol. Its IUPAC name is (3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-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-cyclopropylethenyl)-5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
PubChem CID	145308161
Molecular Formula	C25H24N6
Molecular Weight	408.51 g/mol
Exact Mass	408.21
IUPAC Name	(3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
SMILES	C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4ccncc4[nH]3)c2c1)NC(=C)C1CC1
InChI	InChI=1S/C25H24N6/c1-4-16(12-19(5-2)27-15(3)17-6-7-17)18-8-9-21-20(13-18)24(31-30-21)25-28-22-10-11-26-14-23(22)29-25/h4-5,8-14,17,27H,2-3,6-7H2,1H3,(H,28,29)(H,30,31)/b16-4+,19-12+
InChIKey	CKGNZTIXNSJORD-WMIPFFGLSA-N
XLogP	5.49
TPSA	82.28 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-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-cyclopropylethenyl)-5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145308161) is (3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-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-cyclopropylethenyl)-5-[3-(3H-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-cyclopropylethenyl)-5-[3-(3H-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(-c3nc4ccncc4[nH]3)c2c1)NC(=C)C1CC1.

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

The InChIKey is CKGNZTIXNSJORD-WMIPFFGLSA-N. The full InChI is InChI=1S/C25H24N6/c1-4-16(12-19(5-2)27-15(3)17-6-7-17)18-8-9-21-20(13-18)24(31-30-21)25-28-22-10-11-26-14-23(22)29-25/h4-5,8-14,17,27H,2-3,6-7H2,1H3,(H,28,29)(H,30,31)/b16-4+,19-12+.

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

(3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 408.51 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145308161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).