N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C18H16F2N6O3 — CID 146087147

IUPACN-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCN(CC(N)=O)C(=O)c1cccc(NC(=O)c2ccc3nnc(C(F)F)n3c2)c1
InChIInChI=1S/C18H16F2N6O3/c1-25(9-13(21)27)18(29)10-3-2-4-12(7-10)22-17(28)11-5-6-14-23-24-16(15(19)20)26(14)8-11/h2-8,15H,9H2,1H3,(H2,21,27)(H,22,28)
InChIKeyDHURCFVQJYCLAT-UHFFFAOYSA-N
MW402.36 g/mol
LogP1.48
Rot. Bonds6

About N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 146087147) has the molecular formula C18H16F2N6O3 and a molecular weight of 402.36 g/mol. Its IUPAC name is N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID146087147
Molecular FormulaC18H16F2N6O3
Molecular Weight402.36 g/mol
Exact Mass402.13
IUPAC NameN-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCN(CC(N)=O)C(=O)c1cccc(NC(=O)c2ccc3nnc(C(F)F)n3c2)c1
InChIInChI=1S/C18H16F2N6O3/c1-25(9-13(21)27)18(29)10-3-2-4-12(7-10)22-17(28)11-5-6-14-23-24-16(15(19)20)26(14)8-11/h2-8,15H,9H2,1H3,(H2,21,27)(H,22,28)
InChIKeyDHURCFVQJYCLAT-UHFFFAOYSA-N
XLogP1.48
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 166366418
N-(2-amino-2-oxoethyl)-3-fluoro-N-methylbenzamide
CID 47210213
3-[(4-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 46474380
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-N,N-dimethylbenzamide
CID 51339145
3-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 47090674
N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-6-azaspiro[2.6]nonane-6-carboxamide
CID 126836558
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845
3-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53157931
3-acetamido-N-methyl-N-(2-methylpropyl)benzamide
CID 47163271
3-[(4-acetamidobenzoyl)amino]-N,N-dimethylbenzamide
CID 134037398
3-acetamido-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 9441407
3-(carbamoylamino)-N-[4-(dimethylamino)phenyl]benzamide
CID 78776448

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 146087147) is N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CN(CC(N)=O)C(=O)c1cccc(NC(=O)c2ccc3nnc(C(F)F)n3c2)c1.
What is the InChIKey of N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is DHURCFVQJYCLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6O3/c1-25(9-13(21)27)18(29)10-3-2-4-12(7-10)22-17(28)11-5-6-14-23-24-16(15(19)20)26(14)8-11/h2-8,15H,9H2,1H3,(H2,21,27)(H,22,28).
What are the key properties of N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 402.36 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 146087147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).