[(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde

C55H54ClN13O2 — CID 170977542

IUPAC[(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde
SMILESCCNC(CC)Cn1ccc(-c2ccc(Cc3ccn4c(C(=O)N5CCC[C@H]5C/N=C/C(=C\N)c5ccccc5)c(-c5ccccn5)nc4c3)cn2)n1.O=Cc1c(-c2ccccn2)nc2cc(Cl)ccn12
InChIInChI=1S/C42H46N10O.C13H8ClN3O/c1-3-34(45-4-2)29-50-21-18-37(49-50)36-16-15-31(26-47-36)23-30-17-22-52-39(24-30)48-40(38-14-8-9-19-46-38)41(52)42(53)51-20-10-13-35(51)28-44-27-33(25-43)32-11-6-5-7-12-32;14-9-4-6-17-11(8-18)13(16-12(17)7-9)10-3-1-2-5-15-10/h5-9,11-12,14-19,21-22,24-27,34-35,45H,3-4,10,13,20,23,28-29,43H2,1-2H3;1-8H/b33-25+,44-27+;/t34?,35-;/m0./s1
InChIKeyLRJJXRFLPHAGMO-LYYUHFQPSA-N
MW964.58 g/mol
LogP9.17
Rot. Bonds16

About [(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde

[(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde (PubChem CID 170977542) has the molecular formula C55H54ClN13O2 and a molecular weight of 964.58 g/mol. Its IUPAC name is [(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name[(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde
PubChem CID170977542
Molecular FormulaC55H54ClN13O2
Molecular Weight964.58 g/mol
Exact Mass963.42
IUPAC Name[(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde
SMILESCCNC(CC)Cn1ccc(-c2ccc(Cc3ccn4c(C(=O)N5CCC[C@H]5C/N=C/C(=C\N)c5ccccc5)c(-c5ccccn5)nc4c3)cn2)n1.O=Cc1c(-c2ccccn2)nc2cc(Cl)ccn12
InChIInChI=1S/C42H46N10O.C13H8ClN3O/c1-3-34(45-4-2)29-50-21-18-37(49-50)36-16-15-31(26-47-36)23-30-17-22-52-39(24-30)48-40(38-14-8-9-19-46-38)41(52)42(53)51-20-10-13-35(51)28-44-27-33(25-43)32-11-6-5-7-12-32;14-9-4-6-17-11(8-18)13(16-12(17)7-9)10-3-1-2-5-15-10/h5-9,11-12,14-19,21-22,24-27,34-35,45H,3-4,10,13,20,23,28-29,43H2,1-2H3;1-8H/b33-25+,44-27+;/t34?,35-;/m0./s1
InChIKeyLRJJXRFLPHAGMO-LYYUHFQPSA-N
XLogP9.17
TPSA178.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.58
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde with MolForge

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Related Compounds

4-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469439
4-N-[(6-chloro-3-pyridinyl)methyl]-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 87381292
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
N3-(3-ethyl-1-((6-methylpyridin-2-yl)methyl)-1H-indazol-4-yl)-N7-(1-methylpyrrolidin-3-yl)imidazo[1,2-a]pyridine-3,7-dicarboxamide
CID 67259558
7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 91618204
N-(tert-butyl)-4-(6-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-isopropyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)-5,6-dihydropyridine-1(2H)-carboxamide
CID 86567052
6-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-isopropyl-2-(Piperidin-4-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one
CID 86567122
6-(4-Chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-isopropyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one
CID 86567783
US10065963, Example 132
CID 129098030
US10457669, Example 1028
CID 137478504
N-[(3S,4R)-1-(8-chloro-3-methylimidazo[1,2-a]pyridine-6-carbonyl)-3-phenylpiperidin-4-yl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 134278228
N-[(3S,4R)-1-(8-chloro-3-methylimidazo[1,2-a]pyridine-6-carbonyl)-3-phenylpiperidin-4-yl]-2,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carboxamide
CID 134278265

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde?
The IUPAC name of [(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde (CID 170977542) is [(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde.
What is the SMILES notation for [(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde?
The canonical SMILES for [(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde is CCNC(CC)Cn1ccc(-c2ccc(Cc3ccn4c(C(=O)N5CCC[C@H]5C/N=C/C(=C\N)c5ccccc5)c(-c5ccccn5)nc4c3)cn2)n1.O=Cc1c(-c2ccccn2)nc2cc(Cl)ccn12.
What is the InChIKey of [(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde?
The InChIKey is LRJJXRFLPHAGMO-LYYUHFQPSA-N. The full InChI is InChI=1S/C42H46N10O.C13H8ClN3O/c1-3-34(45-4-2)29-50-21-18-37(49-50)36-16-15-31(26-47-36)23-30-17-22-52-39(24-30)48-40(38-14-8-9-19-46-38)41(52)42(53)51-20-10-13-35(51)28-44-27-33(25-43)32-11-6-5-7-12-32;14-9-4-6-17-11(8-18)13(16-12(17)7-9)10-3-1-2-5-15-10/h5-9,11-12,14-19,21-22,24-27,34-35,45H,3-4,10,13,20,23,28-29,43H2,1-2H3;1-8H/b33-25+,44-27+;/t34?,35-;/m0./s1.
What are the key properties of [(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde?
[(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde has a molecular weight of 964.58 g/mol, XLogP of 9.17, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-[7-[[6-[1-[2-(ethylamino)butyl]pyrazol-3-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl]methanone;7-chloro-2-pyridin-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde is sourced from PubChem (CID 170977542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).