1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane

C35H46N10O — CID 153344002

IUPAC1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane
SMILESC=C/C(C)=C(/C)c1c(CNC(=C)c2cn(Cc3cn4cc(C5CC5)cc(Cn5cc(C=O)cn5)c4n3)nn2)ncn1C.CC.CC
InChIInChI=1S/C31H34N10O.2C2H6/c1-6-20(2)21(3)30-28(33-19-38(30)5)11-32-22(4)29-17-41(37-36-29)16-27-15-39-13-25(24-7-8-24)9-26(31(39)35-27)14-40-12-23(18-42)10-34-40;2*1-2/h6,9-10,12-13,15,17-19,24,32H,1,4,7-8,11,14,16H2,2-3,5H3;2*1-2H3/b21-20-;;
InChIKeyFHGSKEDGMTXLKI-GPLQZYLBSA-N
MW622.82 g/mol
LogP6.43
Rot. Bonds12

About 1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane

1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane (PubChem CID 153344002) has the molecular formula C35H46N10O and a molecular weight of 622.82 g/mol. Its IUPAC name is 1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane.

Molecular Properties

Compound Name1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane
PubChem CID153344002
Molecular FormulaC35H46N10O
Molecular Weight622.82 g/mol
Exact Mass622.39
IUPAC Name1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane
SMILESC=C/C(C)=C(/C)c1c(CNC(=C)c2cn(Cc3cn4cc(C5CC5)cc(Cn5cc(C=O)cn5)c4n3)nn2)ncn1C.CC.CC
InChIInChI=1S/C31H34N10O.2C2H6/c1-6-20(2)21(3)30-28(33-19-38(30)5)11-32-22(4)29-17-41(37-36-29)16-27-15-39-13-25(24-7-8-24)9-26(31(39)35-27)14-40-12-23(18-42)10-34-40;2*1-2/h6,9-10,12-13,15,17-19,24,32H,1,4,7-8,11,14,16H2,2-3,5H3;2*1-2H3/b21-20-;;
InChIKeyFHGSKEDGMTXLKI-GPLQZYLBSA-N
XLogP6.43
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane with MolForge

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Related Compounds

trans-1-cyclopentyl-6-(1-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-methylpyrrolidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135860095
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-1-methyl-1H-pyrazole-4-carboxamide
CID 118538660
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
CID 118538715
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-1H-pyrazole-4-carboxamide
CID 118538940
N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441381
N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449180
N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449276
N-cyclopropyl-5-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449278
N-[(7-bromo-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 139487357
N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-[2-methyl-2-(2H-tetrazol-5-yl)propyl]imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxamide
CID 139487855
N-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 139487947
N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(pyrazol-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide
CID 139487953

Frequently Asked Questions

What is the IUPAC name of 1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane?
The IUPAC name of 1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane (CID 153344002) is 1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane.
What is the SMILES notation for 1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane?
The canonical SMILES for 1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane is C=C/C(C)=C(/C)c1c(CNC(=C)c2cn(Cc3cn4cc(C5CC5)cc(Cn5cc(C=O)cn5)c4n3)nn2)ncn1C.CC.CC.
What is the InChIKey of 1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane?
The InChIKey is FHGSKEDGMTXLKI-GPLQZYLBSA-N. The full InChI is InChI=1S/C31H34N10O.2C2H6/c1-6-20(2)21(3)30-28(33-19-38(30)5)11-32-22(4)29-17-41(37-36-29)16-27-15-39-13-25(24-7-8-24)9-26(31(39)35-27)14-40-12-23(18-42)10-34-40;2*1-2/h6,9-10,12-13,15,17-19,24,32H,1,4,7-8,11,14,16H2,2-3,5H3;2*1-2H3/b21-20-;;.
What are the key properties of 1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane?
1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane has a molecular weight of 622.82 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-cyclopropyl-2-[[4-[1-[[1-methyl-5-[(2Z)-3-methylpenta-2,4-dien-2-yl]imidazol-4-yl]methylamino]ethenyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-4-carbaldehyde;ethane is sourced from PubChem (CID 153344002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).