N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide

C26H30N6O2 — CID 155017781

IUPACN-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
SMILESC=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(OCC)nc3)c2c1)CN1CCCC1
InChIInChI=1S/C26H30N6O2/c1-4-34-24-10-8-21(16-28-24)29-26(33)25-22-14-20(7-9-23(22)30-31-25)18(2)13-19(15-27-3)17-32-11-5-6-12-32/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,29,33)(H,30,31)/b18-13+,19-15+
InChIKeyZMTZMMWAVYMLMX-HQSZAHFGSA-N
MW458.57 g/mol
LogP4.69
Rot. Bonds9

About N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide

N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide (PubChem CID 155017781) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
PubChem CID155017781
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC NameN-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
SMILESC=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(OCC)nc3)c2c1)CN1CCCC1
InChIInChI=1S/C26H30N6O2/c1-4-34-24-10-8-21(16-28-24)29-26(33)25-22-14-20(7-9-23(22)30-31-25)18(2)13-19(15-27-3)17-32-11-5-6-12-32/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,29,33)(H,30,31)/b18-13+,19-15+
InChIKeyZMTZMMWAVYMLMX-HQSZAHFGSA-N
XLogP4.69
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2E,4E)-5-(methylideneamino)-4-(piperidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
CID 146233127
5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 135200447
5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
CID 155017777
5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 135200457
5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 155017786
N-(5-fluoro-3-pyridinyl)-5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
CID 135200303
5-[(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide
CID 130368490
5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
CID 135200499
5-[(2E,4E)-5-(methylideneamino)-4-phenoxypenta-2,4-dien-2-yl]-N-phenyl-1H-indazole-3-carboxamide
CID 146233119
N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
CID 134487952
5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 162612778
5-[(3E,5E)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethylhepta-1,3,5-trien-4-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
CID 155007893

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?
The IUPAC name of N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide (CID 155017781) is N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide is C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(OCC)nc3)c2c1)CN1CCCC1.
What is the InChIKey of N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?
The InChIKey is ZMTZMMWAVYMLMX-HQSZAHFGSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-4-34-24-10-8-21(16-28-24)29-26(33)25-22-14-20(7-9-23(22)30-31-25)18(2)13-19(15-27-3)17-32-11-5-6-12-32/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,29,33)(H,30,31)/b18-13+,19-15+.
What are the key properties of N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?
N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-pyridinyl)-5-[(2E,4E)-5-(methylideneamino)-4-(pyrrolidin-1-ylmethyl)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 155017781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).