2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide

C29H21ClF6N8O3 — CID 58047761

IUPAC2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide
SMILESCc1cc(F)cc(C(=O)NCc2ccc(OC(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C29H21ClF6N8O3/c1-15-9-17(31)10-21(26(46)38-13-16-4-6-19(7-5-16)47-28(32)33)20(15)12-24(45)23-11-18(14-43-41-27(39-42-43)29(34,35)36)40-44(23)25-22(30)3-2-8-37-25/h2-11,28H,12-14H2,1H3,(H,38,46)
InChIKeyOAYAJFKBRZXRIM-UHFFFAOYSA-N
MW678.98 g/mol
LogP5.38
Rot. Bonds11

About 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide (PubChem CID 58047761) has the molecular formula C29H21ClF6N8O3 and a molecular weight of 678.98 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]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide.

Molecular Properties

Compound Name2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide
PubChem CID58047761
Molecular FormulaC29H21ClF6N8O3
Molecular Weight678.98 g/mol
Exact Mass678.13
IUPAC Name2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide
SMILESCc1cc(F)cc(C(=O)NCc2ccc(OC(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C29H21ClF6N8O3/c1-15-9-17(31)10-21(26(46)38-13-16-4-6-19(7-5-16)47-28(32)33)20(15)12-24(45)23-11-18(14-43-41-27(39-42-43)29(34,35)36)40-44(23)25-22(30)3-2-8-37-25/h2-11,28H,12-14H2,1H3,(H,38,46)
InChIKeyOAYAJFKBRZXRIM-UHFFFAOYSA-N
XLogP5.38
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.98
LogP ≤ 55.38
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]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide with MolForge

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Related Compounds

3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide
CID 73336036
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 126963126
US11440913, Example 391
CID 155090052
6-(4-methoxyphenyl)-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134799140
6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801524
3-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013101
N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 6616002
6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802636
N-[(4-methoxyphenyl)methyl]-1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802696
6-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134803214
N-[2-(4-chlorophenyl)ethyl]-4-(2-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 134787708
3-chloro-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013129

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]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-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]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide (CID 58047761) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-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]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-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]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide is Cc1cc(F)cc(C(=O)NCc2ccc(OC(F)F)cc2)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]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide?
The InChIKey is OAYAJFKBRZXRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF6N8O3/c1-15-9-17(31)10-21(26(46)38-13-16-4-6-19(7-5-16)47-28(32)33)20(15)12-24(45)23-11-18(14-43-41-27(39-42-43)29(34,35)36)40-44(23)25-22(30)3-2-8-37-25/h2-11,28H,12-14H2,1H3,(H,38,46).
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]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide?
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide has a molecular weight of 678.98 g/mol, XLogP of 5.38, 11 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]-N-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoro-3-methylbenzamide is sourced from PubChem (CID 58047761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).