[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid

C24H16F3N5O3 — CID 155003739

IUPAC[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(NC(=O)O)cccn12
InChIInChI=1S/C24H16F3N5O3/c1-14-4-5-16(22(33)31-20-12-17(8-9-28-20)24(25,26)27)11-15(14)6-7-18-13-29-21-19(30-23(34)35)3-2-10-32(18)21/h2-5,8-13,30H,1H3,(H,34,35)(H,28,31,33)
InChIKeyBUNZZPKHFHICOQ-UHFFFAOYSA-N
MW479.42 g/mol
LogP4.80
Rot. Bonds3

About [3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid

[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid (PubChem CID 155003739) has the molecular formula C24H16F3N5O3 and a molecular weight of 479.42 g/mol. Its IUPAC name is [3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid.

Molecular Properties

Compound Name[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid
PubChem CID155003739
Molecular FormulaC24H16F3N5O3
Molecular Weight479.42 g/mol
Exact Mass479.12
IUPAC Name[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(NC(=O)O)cccn12
InChIInChI=1S/C24H16F3N5O3/c1-14-4-5-16(22(33)31-20-12-17(8-9-28-20)24(25,26)27)11-15(14)6-7-18-13-29-21-19(30-23(34)35)3-2-10-32(18)21/h2-5,8-13,30H,1H3,(H,34,35)(H,28,31,33)
InChIKeyBUNZZPKHFHICOQ-UHFFFAOYSA-N
XLogP4.80
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24827165
3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24826897
4-methyl-3-[2-[8-(4-sulfamoylanilino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24826716
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
[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
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
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
1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea
CID 159162688
4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 146256950

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid?
The IUPAC name of [3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid (CID 155003739) is [3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid.
What is the SMILES notation for [3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid?
The canonical SMILES for [3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(NC(=O)O)cccn12.
What is the InChIKey of [3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid?
The InChIKey is BUNZZPKHFHICOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O3/c1-14-4-5-16(22(33)31-20-12-17(8-9-28-20)24(25,26)27)11-15(14)6-7-18-13-29-21-19(30-23(34)35)3-2-10-32(18)21/h2-5,8-13,30H,1H3,(H,34,35)(H,28,31,33).
What are the key properties of [3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid?
[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid has a molecular weight of 479.42 g/mol, XLogP of 4.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid is sourced from PubChem (CID 155003739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).