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

C27H18Cl2F5N9O2 — CID 58047854

IUPAC5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCc2ncc(F)cc2F)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C27H18Cl2F5N9O2/c1-13-5-14(28)6-18(25(45)37-11-21-20(31)7-15(30)10-36-21)17(13)9-23(44)22-8-16(12-42-40-26(38-41-42)27(32,33)34)39-43(22)24-19(29)3-2-4-35-24/h2-8,10H,9,11-12H2,1H3,(H,37,45)
InChIKeyVCEMCWLTEPPMCJ-UHFFFAOYSA-N
MW666.40 g/mol
LogP4.96
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-[(3,5-difluoro-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-[(3,5-difluoro-2-pyridinyl)methyl]-3-methylbenzamide (PubChem CID 58047854) has the molecular formula C27H18Cl2F5N9O2 and a molecular weight of 666.40 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-[(3,5-difluoro-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-[(3,5-difluoro-2-pyridinyl)methyl]-3-methylbenzamide
PubChem CID58047854
Molecular FormulaC27H18Cl2F5N9O2
Molecular Weight666.40 g/mol
Exact Mass665.09
IUPAC Name5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCc2ncc(F)cc2F)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C27H18Cl2F5N9O2/c1-13-5-14(28)6-18(25(45)37-11-21-20(31)7-15(30)10-36-21)17(13)9-23(44)22-8-16(12-42-40-26(38-41-42)27(32,33)34)39-43(22)24-19(29)3-2-4-35-24/h2-8,10H,9,11-12H2,1H3,(H,37,45)
InChIKeyVCEMCWLTEPPMCJ-UHFFFAOYSA-N
XLogP4.96
TPSA133.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.40
LogP ≤ 54.96
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
CID 155517096
N-[(2-amino-4-pyridinyl)methyl]-5-[[2,4-dichloro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 155549730
1-[2-[(1R,3S,5R)-3-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 162653617
PF-06815345 active metabolite
CID 121268228
(1R,3S,5R)-2-[2-(3-Acetyl-pyrazolo[3,4-b]pyridin-1-yl)-acetyl]-2-aza-bicyclo[3.1.0]hexane-3-carboxylic acid [(1R,2S)-2-(3-chloro-2-fluoro-phenyl)-cyclopropyl]-amide
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US9777000, Example 3.41
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5-[[2-chloro-5-(3-fluoropyridin-2-yl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 118497105
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide
CID 118506647
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 118506650
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 118506653

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-[(3,5-difluoro-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-[(3,5-difluoro-2-pyridinyl)methyl]-3-methylbenzamide (CID 58047854) is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(3,5-difluoro-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-[(3,5-difluoro-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-[(3,5-difluoro-2-pyridinyl)methyl]-3-methylbenzamide is Cc1cc(Cl)cc(C(=O)NCc2ncc(F)cc2F)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-[(3,5-difluoro-2-pyridinyl)methyl]-3-methylbenzamide?
The InChIKey is VCEMCWLTEPPMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F5N9O2/c1-13-5-14(28)6-18(25(45)37-11-21-20(31)7-15(30)10-36-21)17(13)9-23(44)22-8-16(12-42-40-26(38-41-42)27(32,33)34)39-43(22)24-19(29)3-2-4-35-24/h2-8,10H,9,11-12H2,1H3,(H,37,45).
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-[(3,5-difluoro-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-[(3,5-difluoro-2-pyridinyl)methyl]-3-methylbenzamide has a molecular weight of 666.40 g/mol, XLogP of 4.96, 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-[(3,5-difluoro-2-pyridinyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 58047854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).