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

C26H23BrClF3N8O2 — CID 58507275

IUPACN-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H23BrClF3N8O2/c1-13-8-16(27)9-18(24(40)34-14(2)15-5-6-15)22(13)35-25(41)20-10-17(12-38-33-11-21(37-38)26(29,30)31)36-39(20)23-19(28)4-3-7-32-23/h3-4,7-11,14-15H,5-6,12H2,1-2H3,(H,34,40)(H,35,41)
InChIKeyDMNJRKKXCPXKBR-UHFFFAOYSA-N
MW651.88 g/mol
LogP5.43
Rot. Bonds8

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

N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507275) has the molecular formula C26H23BrClF3N8O2 and a molecular weight of 651.88 g/mol. Its IUPAC name is N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507275
Molecular FormulaC26H23BrClF3N8O2
Molecular Weight651.88 g/mol
Exact Mass650.08
IUPAC NameN-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H23BrClF3N8O2/c1-13-8-16(27)9-18(24(40)34-14(2)15-5-6-15)22(13)35-25(41)20-10-17(12-38-33-11-21(37-38)26(29,30)31)36-39(20)23-19(28)4-3-7-32-23/h3-4,7-11,14-15H,5-6,12H2,1-2H3,(H,34,40)(H,35,41)
InChIKeyDMNJRKKXCPXKBR-UHFFFAOYSA-N
XLogP5.43
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.88
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-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-(1-cyclopropylethylcarbamoyl)-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-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507275) is N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-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-(1-cyclopropylethylcarbamoyl)-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-(1-cyclopropylethylcarbamoyl)-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)C2CC2)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is DMNJRKKXCPXKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClF3N8O2/c1-13-8-16(27)9-18(24(40)34-14(2)15-5-6-15)22(13)35-25(41)20-10-17(12-38-33-11-21(37-38)26(29,30)31)36-39(20)23-19(28)4-3-7-32-23/h3-4,7-11,14-15H,5-6,12H2,1-2H3,(H,34,40)(H,35,41).
What are the key properties of N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 651.88 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).