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

C25H23BrClF3N8O2 — CID 58507117

IUPACN-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H23BrClF3N8O2/c1-13-8-14(26)9-16(22(39)34-24(2,3)4)20(13)33-23(40)18-10-15(12-37-32-11-19(36-37)25(28,29)30)35-38(18)21-17(27)6-5-7-31-21/h5-11H,12H2,1-4H3,(H,33,40)(H,34,39)
InChIKeyQRMFOZSQZSSVLE-UHFFFAOYSA-N
MW639.86 g/mol
LogP5.43
Rot. Bonds6

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

N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507117) has the molecular formula C25H23BrClF3N8O2 and a molecular weight of 639.86 g/mol. Its IUPAC name is N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507117
Molecular FormulaC25H23BrClF3N8O2
Molecular Weight639.86 g/mol
Exact Mass638.08
IUPAC NameN-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H23BrClF3N8O2/c1-13-8-14(26)9-16(22(39)34-24(2,3)4)20(13)33-23(40)18-10-15(12-37-32-11-19(36-37)25(28,29)30)35-38(18)21-17(27)6-5-7-31-21/h5-11H,12H2,1-4H3,(H,33,40)(H,34,39)
InChIKeyQRMFOZSQZSSVLE-UHFFFAOYSA-N
XLogP5.43
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.86
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507117) is N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Br)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is QRMFOZSQZSSVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClF3N8O2/c1-13-8-14(26)9-16(22(39)34-24(2,3)4)20(13)33-23(40)18-10-15(12-37-32-11-19(36-37)25(28,29)30)35-38(18)21-17(27)6-5-7-31-21/h5-11H,12H2,1-4H3,(H,33,40)(H,34,39).
What are the key properties of N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 639.86 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).