2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide

C25H22ClF3N8O3 — CID 58047742

IUPAC2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide
SMILESCc1cc(C)c(CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC2COC2)c1
InChIInChI=1S/C25H22ClF3N8O3/c1-13-6-14(2)17(18(7-13)23(39)31-16-11-40-12-16)9-21(38)20-8-15(10-36-34-24(32-35-36)25(27,28)29)33-37(20)22-19(26)4-3-5-30-22/h3-8,16H,9-12H2,1-2H3,(H,31,39)
InChIKeyQLUHHAKGIDZLIZ-UHFFFAOYSA-N
MW574.95 g/mol
LogP3.15
Rot. Bonds8

About 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide (PubChem CID 58047742) has the molecular formula C25H22ClF3N8O3 and a molecular weight of 574.95 g/mol. Its IUPAC name is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide
PubChem CID58047742
Molecular FormulaC25H22ClF3N8O3
Molecular Weight574.95 g/mol
Exact Mass574.15
IUPAC Name2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide
SMILESCc1cc(C)c(CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC2COC2)c1
InChIInChI=1S/C25H22ClF3N8O3/c1-13-6-14(2)17(18(7-13)23(39)31-16-11-40-12-16)9-21(38)20-8-15(10-36-34-24(32-35-36)25(27,28)29)33-37(20)22-19(26)4-3-5-30-22/h3-8,16H,9-12H2,1-2H3,(H,31,39)
InChIKeyQLUHHAKGIDZLIZ-UHFFFAOYSA-N
XLogP3.15
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.95
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide with MolForge

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Related Compounds

Tetraniliprole
CID 56602311
Pf-06815345
CID 121276853
PF-06815345 active metabolite
CID 121268228
1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 71009700
(2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
CID 71042598
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide
CID 126962609
US11008304, Example 57
CID 147587063
Pyrazole derivative 13
CID 24824727
N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide
CID 86279301
US11618753, Example 1015
CID 155252384
US10457669, Example 836
CID 129077363
US10457669, Example 831
CID 129077929

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide?
The IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide (CID 58047742) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide is Cc1cc(C)c(CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC2COC2)c1.
What is the InChIKey of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide?
The InChIKey is QLUHHAKGIDZLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N8O3/c1-13-6-14(2)17(18(7-13)23(39)31-16-11-40-12-16)9-21(38)20-8-15(10-36-34-24(32-35-36)25(27,28)29)33-37(20)22-19(26)4-3-5-30-22/h3-8,16H,9-12H2,1-2H3,(H,31,39).
What are the key properties of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide?
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide has a molecular weight of 574.95 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethyl-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 58047742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).