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

C22H17BrClF3N8O2 — CID 58507447

IUPACN-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C22H17BrClF3N8O2/c1-11-6-12(23)7-14(20(36)28-2)18(11)31-21(37)16-8-13(10-34-30-9-17(33-34)22(25,26)27)32-35(16)19-15(24)4-3-5-29-19/h3-9H,10H2,1-2H3,(H,28,36)(H,31,37)
InChIKeyKFTMWCIMBHIVTQ-UHFFFAOYSA-N
MW597.78 g/mol
LogP4.26
Rot. Bonds6

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

N-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507447) has the molecular formula C22H17BrClF3N8O2 and a molecular weight of 597.78 g/mol. Its IUPAC name is N-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507447
Molecular FormulaC22H17BrClF3N8O2
Molecular Weight597.78 g/mol
Exact Mass596.03
IUPAC NameN-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C22H17BrClF3N8O2/c1-11-6-12(23)7-14(20(36)28-2)18(11)31-21(37)16-8-13(10-34-30-9-17(33-34)22(25,26)27)32-35(16)19-15(24)4-3-5-29-19/h3-9H,10H2,1-2H3,(H,28,36)(H,31,37)
InChIKeyKFTMWCIMBHIVTQ-UHFFFAOYSA-N
XLogP4.26
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.78
LogP ≤ 54.26
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-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507447) is N-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-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-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is KFTMWCIMBHIVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClF3N8O2/c1-11-6-12(23)7-14(20(36)28-2)18(11)31-21(37)16-8-13(10-34-30-9-17(33-34)22(25,26)27)32-35(16)19-15(24)4-3-5-29-19/h3-9H,10H2,1-2H3,(H,28,36)(H,31,37).
What are the key properties of N-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 597.78 g/mol, XLogP of 4.26, 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-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).