2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-cyclobutyl-3-methylbenzamide

C26H21ClF3N9O2 — CID 58047787

IUPAC2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-cyclobutyl-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(=O)NC2CCC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H21ClF3N9O2/c1-14-8-15(12-31)9-19(24(41)33-16-4-2-5-16)18(14)11-22(40)21-10-17(13-38-36-25(34-37-38)26(28,29)30)35-39(21)23-20(27)6-3-7-32-23/h3,6-10,16H,2,4-5,11,13H2,1H3,(H,33,41)
InChIKeyPQTODPHYIQVVEZ-UHFFFAOYSA-N
MW583.96 g/mol
LogP3.86
Rot. Bonds8

About 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-cyclobutyl-3-methylbenzamide

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-cyclobutyl-3-methylbenzamide (PubChem CID 58047787) has the molecular formula C26H21ClF3N9O2 and a molecular weight of 583.96 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]-5-cyano-N-cyclobutyl-3-methylbenzamide.

Molecular Properties

Compound Name2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-cyclobutyl-3-methylbenzamide
PubChem CID58047787
Molecular FormulaC26H21ClF3N9O2
Molecular Weight583.96 g/mol
Exact Mass583.15
IUPAC Name2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-cyclobutyl-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(=O)NC2CCC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H21ClF3N9O2/c1-14-8-15(12-31)9-19(24(41)33-16-4-2-5-16)18(14)11-22(40)21-10-17(13-38-36-25(34-37-38)26(28,29)30)35-39(21)23-20(27)6-3-7-32-23/h3,6-10,16H,2,4-5,11,13H2,1H3,(H,33,41)
InChIKeyPQTODPHYIQVVEZ-UHFFFAOYSA-N
XLogP3.86
TPSA144.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.96
LogP ≤ 53.86
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]-5-cyano-N-cyclobutyl-3-methylbenzamide with MolForge

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Related Compounds

Tetraniliprole
CID 56602311
PF-06815345 active metabolite
CID 121268228
US11008304, Example 55
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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
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US10457669, Example 831
CID 129077929
US10457669, Example 832
CID 129077931
US10457669, Example 825
CID 129078390
US10457669, Example 1107
CID 137478793
US20230286943, Example 118
CID 162362301

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]-5-cyano-N-cyclobutyl-3-methylbenzamide?
The IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-cyclobutyl-3-methylbenzamide (CID 58047787) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-cyclobutyl-3-methylbenzamide.
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]-5-cyano-N-cyclobutyl-3-methylbenzamide?
The canonical SMILES for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-cyclobutyl-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NC2CCC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-cyclobutyl-3-methylbenzamide?
The InChIKey is PQTODPHYIQVVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N9O2/c1-14-8-15(12-31)9-19(24(41)33-16-4-2-5-16)18(14)11-22(40)21-10-17(13-38-36-25(34-37-38)26(28,29)30)35-39(21)23-20(27)6-3-7-32-23/h3,6-10,16H,2,4-5,11,13H2,1H3,(H,33,41).
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]-5-cyano-N-cyclobutyl-3-methylbenzamide?
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-cyclobutyl-3-methylbenzamide has a molecular weight of 583.96 g/mol, XLogP of 3.86, 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]-5-cyano-N-cyclobutyl-3-methylbenzamide is sourced from PubChem (CID 58047787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).