N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide

C24H22ClFN4O2 — CID 171511601

IUPACN-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide
SMILESCc1nnc2ccc(-c3cc(NC(=O)C(C)(C)C)ccc3Oc3ccc(Cl)cc3F)cn12
InChIInChI=1S/C24H22ClFN4O2/c1-14-28-29-22-10-5-15(13-30(14)22)18-12-17(27-23(31)24(2,3)4)7-9-20(18)32-21-8-6-16(25)11-19(21)26/h5-13H,1-4H3,(H,27,31)
InChIKeyVKMXDUGELJBUDR-UHFFFAOYSA-N
MW452.92 g/mol
LogP6.27
Rot. Bonds4

About N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide

N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide (PubChem CID 171511601) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide
PubChem CID171511601
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC NameN-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide
SMILESCc1nnc2ccc(-c3cc(NC(=O)C(C)(C)C)ccc3Oc3ccc(Cl)cc3F)cn12
InChIInChI=1S/C24H22ClFN4O2/c1-14-28-29-22-10-5-15(13-30(14)22)18-12-17(27-23(31)24(2,3)4)7-9-20(18)32-21-8-6-16(25)11-19(21)26/h5-13H,1-4H3,(H,27,31)
InChIKeyVKMXDUGELJBUDR-UHFFFAOYSA-N
XLogP6.27
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127045662
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047534
N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 3786369
2-(4-chlorophenoxy)-N-(3-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}phenyl)acetamide
CID 7217777
N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
CID 44528377
1-(3-chloro-4-fluorophenyl)-4-methyl-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-6-oxopyridazine-3-carboxamide
CID 137649160
4-(4-chloro-3-methylphenoxy)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 7708775
N-[6-(5-chloro-2-phenylmethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanesulfonamide
CID 155544898
2-[7-[[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
CID 49838010
2-[7-[[8-(5-chloro-2-propoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
CID 49838141
2-(4-{4-[8-(4-Chloro-2-methoxy-phenyl)-[1,2,4]-triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperidin-1-yl)-N,N-dimethyl-acetamide
CID 49839610
N-[8-(5-chloro-2-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
CID 59612390

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide (CID 171511601) is N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide is Cc1nnc2ccc(-c3cc(NC(=O)C(C)(C)C)ccc3Oc3ccc(Cl)cc3F)cn12.
What is the InChIKey of N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is VKMXDUGELJBUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-14-28-29-22-10-5-15(13-30(14)22)18-12-17(27-23(31)24(2,3)4)7-9-20(18)32-21-8-6-16(25)11-19(21)26/h5-13H,1-4H3,(H,27,31).
What are the key properties of N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide?
N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 452.92 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2-fluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 171511601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).