1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C29H20ClF5N10O3 — CID 88565744

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NCc2ccccc2OC(F)(F)F)c1NC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C29H20ClF5N10O3/c1-15-9-16(12-36)10-19(27(46)38-13-17-5-2-3-7-22(17)48-29(33,34)35)23(15)39-28(47)21-11-18(14-44-42-25(24(31)32)40-43-44)41-45(21)26-20(30)6-4-8-37-26/h2-11,24H,13-14H2,1H3,(H,38,46)(H,39,47)
InChIKeyANAJTRFDBMXGGO-UHFFFAOYSA-N
MW686.99 g/mol
LogP5.15
Rot. Bonds10

About 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88565744) has the molecular formula C29H20ClF5N10O3 and a molecular weight of 686.99 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID88565744
Molecular FormulaC29H20ClF5N10O3
Molecular Weight686.99 g/mol
Exact Mass686.13
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NCc2ccccc2OC(F)(F)F)c1NC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C29H20ClF5N10O3/c1-15-9-16(12-36)10-19(27(46)38-13-17-5-2-3-7-22(17)48-29(33,34)35)23(15)39-28(47)21-11-18(14-44-42-25(24(31)32)40-43-44)41-45(21)26-20(30)6-4-8-37-26/h2-11,24H,13-14H2,1H3,(H,38,46)(H,39,47)
InChIKeyANAJTRFDBMXGGO-UHFFFAOYSA-N
XLogP5.15
TPSA165.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.99
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide with MolForge

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Related Compounds

N-[4-chloro-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88565704
1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88565772
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59529987
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59529989
N-[3-chloro-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 90304643
1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88565768
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530456
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530109
methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate
CID 88900445
N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530367
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507115
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530325

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 88565744) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NCc2ccccc2OC(F)(F)F)c1NC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is ANAJTRFDBMXGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF5N10O3/c1-15-9-16(12-36)10-19(27(46)38-13-17-5-2-3-7-22(17)48-29(33,34)35)23(15)39-28(47)21-11-18(14-44-42-25(24(31)32)40-43-44)41-45(21)26-20(30)6-4-8-37-26/h2-11,24H,13-14H2,1H3,(H,38,46)(H,39,47).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 686.99 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88565744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).