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

C24H21ClF4N8O2 — CID 58507393

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(F)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H21ClF4N8O2/c1-12(2)32-22(38)16-8-14(26)7-13(3)20(16)33-23(39)18-9-15(11-36-31-10-19(35-36)24(27,28)29)34-37(18)21-17(25)5-4-6-30-21/h4-10,12H,11H2,1-3H3,(H,32,38)(H,33,39)
InChIKeySQROODGIUIRAHJ-UHFFFAOYSA-N
MW564.93 g/mol
LogP4.42
Rot. Bonds7

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

1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507393) has the molecular formula C24H21ClF4N8O2 and a molecular weight of 564.93 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507393
Molecular FormulaC24H21ClF4N8O2
Molecular Weight564.93 g/mol
Exact Mass564.14
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(F)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H21ClF4N8O2/c1-12(2)32-22(38)16-8-14(26)7-13(3)20(16)33-23(39)18-9-15(11-36-31-10-19(35-36)24(27,28)29)34-37(18)21-17(25)5-4-6-30-21/h4-10,12H,11H2,1-3H3,(H,32,38)(H,33,39)
InChIKeySQROODGIUIRAHJ-UHFFFAOYSA-N
XLogP4.42
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.93
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507393) is 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(F)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is SQROODGIUIRAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N8O2/c1-12(2)32-22(38)16-8-14(26)7-13(3)20(16)33-23(39)18-9-15(11-36-31-10-19(35-36)24(27,28)29)34-37(18)21-17(25)5-4-6-30-21/h4-10,12H,11H2,1-3H3,(H,32,38)(H,33,39).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 564.93 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).