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

C24H19BrClF3N8O2 — CID 58507370

IUPACN-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC2CC2)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H19BrClF3N8O2/c1-12-7-13(25)8-16(22(38)32-14-4-5-14)20(12)33-23(39)18-9-15(11-36-31-10-19(35-36)24(27,28)29)34-37(18)21-17(26)3-2-6-30-21/h2-3,6-10,14H,4-5,11H2,1H3,(H,32,38)(H,33,39)
InChIKeyQBBHWGRKTVBFIF-UHFFFAOYSA-N
MW623.82 g/mol
LogP4.79
Rot. Bonds7

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

N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507370) has the molecular formula C24H19BrClF3N8O2 and a molecular weight of 623.82 g/mol. Its IUPAC name is N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507370
Molecular FormulaC24H19BrClF3N8O2
Molecular Weight623.82 g/mol
Exact Mass622.05
IUPAC NameN-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC2CC2)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H19BrClF3N8O2/c1-12-7-13(25)8-16(22(38)32-14-4-5-14)20(12)33-23(39)18-9-15(11-36-31-10-19(35-36)24(27,28)29)34-37(18)21-17(26)3-2-6-30-21/h2-3,6-10,14H,4-5,11H2,1H3,(H,32,38)(H,33,39)
InChIKeyQBBHWGRKTVBFIF-UHFFFAOYSA-N
XLogP4.79
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.82
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507370) is N-[4-bromo-2-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Br)cc(C(=O)NC2CC2)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is QBBHWGRKTVBFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClF3N8O2/c1-12-7-13(25)8-16(22(38)32-14-4-5-14)20(12)33-23(39)18-9-15(11-36-31-10-19(35-36)24(27,28)29)34-37(18)21-17(26)3-2-6-30-21/h2-3,6-10,14H,4-5,11H2,1H3,(H,32,38)(H,33,39).
What are the key properties of N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 623.82 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).