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

C28H18Cl3F6N9O2 — CID 58047841

IUPAC5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCc2ncc(C(F)(F)F)cc2Cl)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H18Cl3F6N9O2/c1-13-5-15(29)7-18(25(48)40-11-21-20(31)6-14(10-39-21)27(32,33)34)17(13)9-23(47)22-8-16(12-45-43-26(41-44-45)28(35,36)37)42-46(22)24-19(30)3-2-4-38-24/h2-8,10H,9,11-12H2,1H3,(H,40,48)
InChIKeyGRUZNBRMMBWSAJ-UHFFFAOYSA-N
MW732.86 g/mol
LogP6.36
Rot. Bonds9

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

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide (PubChem CID 58047841) has the molecular formula C28H18Cl3F6N9O2 and a molecular weight of 732.86 g/mol. Its IUPAC name is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide
PubChem CID58047841
Molecular FormulaC28H18Cl3F6N9O2
Molecular Weight732.86 g/mol
Exact Mass731.06
IUPAC Name5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCc2ncc(C(F)(F)F)cc2Cl)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H18Cl3F6N9O2/c1-13-5-15(29)7-18(25(48)40-11-21-20(31)6-14(10-39-21)27(32,33)34)17(13)9-23(47)22-8-16(12-45-43-26(41-44-45)28(35,36)37)42-46(22)24-19(30)3-2-4-38-24/h2-8,10H,9,11-12H2,1H3,(H,40,48)
InChIKeyGRUZNBRMMBWSAJ-UHFFFAOYSA-N
XLogP6.36
TPSA133.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
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PF-06815345 active metabolite
CID 121268228
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CID 72943342
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CID 118506654
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(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-chloropyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643199
(2S,4R)-1-(2-(3-acetyl-5-(pyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643503

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide?
The IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide (CID 58047841) is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide.
What is the SMILES notation for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide?
The canonical SMILES for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide is Cc1cc(Cl)cc(C(=O)NCc2ncc(C(F)(F)F)cc2Cl)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide?
The InChIKey is GRUZNBRMMBWSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl3F6N9O2/c1-13-5-15(29)7-18(25(48)40-11-21-20(31)6-14(10-39-21)27(32,33)34)17(13)9-23(47)22-8-16(12-45-43-26(41-44-45)28(35,36)37)42-46(22)24-19(30)3-2-4-38-24/h2-8,10H,9,11-12H2,1H3,(H,40,48).
What are the key properties of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide?
5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide has a molecular weight of 732.86 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 58047841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).