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

C24H21Cl2F3N8O2 — CID 58507284

IUPACN-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H21Cl2F3N8O2/c1-12(2)31-22(38)16-8-14(25)7-13(3)20(16)32-23(39)18-9-15(10-36-11-19(33-35-36)24(27,28)29)34-37(18)21-17(26)5-4-6-30-21/h4-9,11-12H,10H2,1-3H3,(H,31,38)(H,32,39)
InChIKeyRNHYTQIOSXKPFY-UHFFFAOYSA-N
MW581.39 g/mol
LogP4.93
Rot. Bonds7

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

N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507284) has the molecular formula C24H21Cl2F3N8O2 and a molecular weight of 581.39 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507284
Molecular FormulaC24H21Cl2F3N8O2
Molecular Weight581.39 g/mol
Exact Mass580.11
IUPAC NameN-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H21Cl2F3N8O2/c1-12(2)31-22(38)16-8-14(25)7-13(3)20(16)32-23(39)18-9-15(10-36-11-19(33-35-36)24(27,28)29)34-37(18)21-17(26)5-4-6-30-21/h4-9,11-12H,10H2,1-3H3,(H,31,38)(H,32,39)
InChIKeyRNHYTQIOSXKPFY-UHFFFAOYSA-N
XLogP4.93
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.39
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58507284) is N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is RNHYTQIOSXKPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N8O2/c1-12(2)31-22(38)16-8-14(25)7-13(3)20(16)32-23(39)18-9-15(10-36-11-19(33-35-36)24(27,28)29)34-37(18)21-17(26)5-4-6-30-21/h4-9,11-12H,10H2,1-3H3,(H,31,38)(H,32,39).
What are the key properties of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 581.39 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).