(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine

C34H38N8 — CID 145035100

IUPAC(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2nc3nccc(-c4cccnc4)c3[nH]2)n[nH]/c1=C/C)NC(=C)CC1CCNCC1
InChIInChI=1S/C34H38N8/c1-6-25(20-27(7-2)38-23(5)19-24-11-15-35-16-12-24)22(4)18-29-30(8-3)41-42-32(29)34-39-31-28(13-17-37-33(31)40-34)26-10-9-14-36-21-26/h6-10,13-14,17-18,20-21,24,35,38,41H,2,4-5,11-12,15-16,19H2,1,3H3,(H,37,39,40)/b25-6+,27-20+,29-18+,30-8+
InChIKeyAUXOGFPGFAHZLI-CPFITBQHSA-N
MW558.73 g/mol
LogP5.06
Rot. Bonds10

About (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine

(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145035100) has the molecular formula C34H38N8 and a molecular weight of 558.73 g/mol. Its IUPAC name is (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
PubChem CID145035100
Molecular FormulaC34H38N8
Molecular Weight558.73 g/mol
Exact Mass558.32
IUPAC Name(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2nc3nccc(-c4cccnc4)c3[nH]2)n[nH]/c1=C/C)NC(=C)CC1CCNCC1
InChIInChI=1S/C34H38N8/c1-6-25(20-27(7-2)38-23(5)19-24-11-15-35-16-12-24)22(4)18-29-30(8-3)41-42-32(29)34-39-31-28(13-17-37-33(31)40-34)26-10-9-14-36-21-26/h6-10,13-14,17-18,20-21,24,35,38,41H,2,4-5,11-12,15-16,19H2,1,3H3,(H,37,39,40)/b25-6+,27-20+,29-18+,30-8+
InChIKeyAUXOGFPGFAHZLI-CPFITBQHSA-N
XLogP5.06
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine with MolForge

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Related Compounds

(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
CID 145033113
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
CID 145246937
(3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
CID 145033593
(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
CID 145246588
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-piperidin-1-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
CID 145032816
2-[(4E,5E)-5-ethylidene-4-(2-pyridin-2-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 145035050
2-[(4E,5E)-4-[2-[5-(cyclohexylmethyl)-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 145035464
N-(3-piperidin-4-ylprop-1-en-2-yl)-5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 145035753
2-(5-piperidin-4-yl-1H-indazol-3-yl)-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine
CID 136937956
N-[5-[3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 136938011
N-[5-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 137055341
(3E,5E)-5-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145035518

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145035100) is (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2nc3nccc(-c4cccnc4)c3[nH]2)n[nH]/c1=C/C)NC(=C)CC1CCNCC1.
What is the InChIKey of (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?
The InChIKey is AUXOGFPGFAHZLI-CPFITBQHSA-N. The full InChI is InChI=1S/C34H38N8/c1-6-25(20-27(7-2)38-23(5)19-24-11-15-35-16-12-24)22(4)18-29-30(8-3)41-42-32(29)34-39-31-28(13-17-37-33(31)40-34)26-10-9-14-36-21-26/h6-10,13-14,17-18,20-21,24,35,38,41H,2,4-5,11-12,15-16,19H2,1,3H3,(H,37,39,40)/b25-6+,27-20+,29-18+,30-8+.
What are the key properties of (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?
(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 558.73 g/mol, XLogP of 5.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145035100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).