N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide

C28H23ClF7N9O2 — CID 58507499

IUPACN-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H23ClF7N9O2/c1-14-8-15(11-37)9-17(23(46)41-25(2,3)4)21(14)40-24(47)19-10-16(42-45(19)22-18(29)6-5-7-38-22)13-44-39-12-20(43-44)26(30,27(31,32)33)28(34,35)36/h5-10,12H,13H2,1-4H3,(H,40,47)(H,41,46)
InChIKeyQBPGTVQWJXZGTH-UHFFFAOYSA-N
MW685.99 g/mol
LogP5.81
Rot. Bonds7

About N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide

N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507499) has the molecular formula C28H23ClF7N9O2 and a molecular weight of 685.99 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507499
Molecular FormulaC28H23ClF7N9O2
Molecular Weight685.99 g/mol
Exact Mass685.16
IUPAC NameN-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H23ClF7N9O2/c1-14-8-15(11-37)9-17(23(46)41-25(2,3)4)21(14)40-24(47)19-10-16(42-45(19)22-18(29)6-5-7-38-22)13-44-39-12-20(43-44)26(30,27(31,32)33)28(34,35)36/h5-10,12H,13H2,1-4H3,(H,40,47)(H,41,46)
InChIKeyQBPGTVQWJXZGTH-UHFFFAOYSA-N
XLogP5.81
TPSA143.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.99
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide with MolForge

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Related Compounds

N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507114
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507115
N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 59530332
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-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530456
N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide
CID 58507289
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide
CID 58507470
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
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
N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88881535
1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507357
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 56599517

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507499) is N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is QBPGTVQWJXZGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF7N9O2/c1-14-8-15(11-37)9-17(23(46)41-25(2,3)4)21(14)40-24(47)19-10-16(42-45(19)22-18(29)6-5-7-38-22)13-44-39-12-20(43-44)26(30,27(31,32)33)28(34,35)36/h5-10,12H,13H2,1-4H3,(H,40,47)(H,41,46).
What are the key properties of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 685.99 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).