3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C24H18F3N7O — CID 24826897

IUPAC3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(N=C(N)N)cccn12
InChIInChI=1S/C24H18F3N7O/c1-14-4-5-16(22(35)33-20-12-17(8-9-30-20)24(25,26)27)11-15(14)6-7-18-13-31-21-19(32-23(28)29)3-2-10-34(18)21/h2-5,8-13H,1H3,(H4,28,29,32)(H,30,33,35)
InChIKeyIHVMXCHFJIBMLQ-UHFFFAOYSA-N
MW477.45 g/mol
LogP3.61
Rot. Bonds3

About 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 24826897) has the molecular formula C24H18F3N7O and a molecular weight of 477.45 g/mol. Its IUPAC name is 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID24826897
Molecular FormulaC24H18F3N7O
Molecular Weight477.45 g/mol
Exact Mass477.15
IUPAC Name3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(N=C(N)N)cccn12
InChIInChI=1S/C24H18F3N7O/c1-14-4-5-16(22(35)33-20-12-17(8-9-30-20)24(25,26)27)11-15(14)6-7-18-13-31-21-19(32-23(28)29)3-2-10-34(18)21/h2-5,8-13H,1H3,(H4,28,29,32)(H,30,33,35)
InChIKeyIHVMXCHFJIBMLQ-UHFFFAOYSA-N
XLogP3.61
TPSA123.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid
CID 155003739
3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24827165
4-methyl-3-[2-[8-(4-sulfamoylanilino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24826716
[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate
CID 151029746
4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135125639
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 138556321
4-methyl-3-[2-[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135125148
4-methyl-3-pyrazolo[1,5-a]pyrimidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 67891342
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 163627516
3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118013024

Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 24826897) is 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(N=C(N)N)cccn12.
What is the InChIKey of 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is IHVMXCHFJIBMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O/c1-14-4-5-16(22(35)33-20-12-17(8-9-30-20)24(25,26)27)11-15(14)6-7-18-13-31-21-19(32-23(28)29)3-2-10-34(18)21/h2-5,8-13H,1H3,(H4,28,29,32)(H,30,33,35).
What are the key properties of 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 477.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 24826897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).