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

C30H22ClF4N9O3 — CID 58047720

IUPAC2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(=O)NCc2ccc(OC(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C30H22ClF4N9O3/c1-16-9-18(13-36)10-22(29(46)38-14-17-4-6-20(7-5-17)47-30(34)35)21(16)12-25(45)24-11-19(15-43-41-27(26(32)33)39-42-43)40-44(24)28-23(31)3-2-8-37-28/h2-11,26,30H,12,14-15H2,1H3,(H,38,46)
InChIKeyZZFFECIYEPLCTA-UHFFFAOYSA-N
MW668.01 g/mol
LogP5.03
Rot. Bonds12

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

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide (PubChem CID 58047720) has the molecular formula C30H22ClF4N9O3 and a molecular weight of 668.01 g/mol. Its IUPAC name is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
PubChem CID58047720
Molecular FormulaC30H22ClF4N9O3
Molecular Weight668.01 g/mol
Exact Mass667.15
IUPAC Name2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(=O)NCc2ccc(OC(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C30H22ClF4N9O3/c1-16-9-18(13-36)10-22(29(46)38-14-17-4-6-20(7-5-17)47-30(34)35)21(16)12-25(45)24-11-19(15-43-41-27(26(32)33)39-42-43)40-44(24)28-23(31)3-2-8-37-28/h2-11,26,30H,12,14-15H2,1H3,(H,38,46)
InChIKeyZZFFECIYEPLCTA-UHFFFAOYSA-N
XLogP5.03
TPSA153.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.01
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide with MolForge

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Related Compounds

3-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013103
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58047695
5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58047697
2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58047698
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58047702
N-[1-(4-chlorophenyl)ethyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
CID 58047703
5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-3-methylbenzamide
CID 58047704
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58047705
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide
CID 58047709
5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
CID 58047716
N-benzyl-2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
CID 58047717
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
CID 58047719

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?
The IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide (CID 58047720) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide.
What is the SMILES notation for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?
The canonical SMILES for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NCc2ccc(OC(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?
The InChIKey is ZZFFECIYEPLCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF4N9O3/c1-16-9-18(13-36)10-22(29(46)38-14-17-4-6-20(7-5-17)47-30(34)35)21(16)12-25(45)24-11-19(15-43-41-27(26(32)33)39-42-43)40-44(24)28-23(31)3-2-8-37-28/h2-11,26,30H,12,14-15H2,1H3,(H,38,46).
What are the key properties of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide has a molecular weight of 668.01 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 58047720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).