1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide

C24H19ClF6N6O4 — CID 88849632

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide
SMILES[C-]#[N+]c1cc(C)c(NC(=O)c2cc(OC(F)(F)C(F)OC(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NC(C)C)c1
InChIInChI=1S/C24H19ClF6N6O4/c1-11(2)34-20(38)14-9-13(32-4)8-12(3)18(14)35-21(39)16-10-17(36-37(16)19-15(25)6-5-7-33-19)40-23(27,28)22(26)41-24(29,30)31/h5-11,22H,1-3H3,(H,34,38)(H,35,39)
InChIKeyLHXVEHJOIVKRLE-UHFFFAOYSA-N
MW604.90 g/mol
LogP5.97
Rot. Bonds9

About 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide (PubChem CID 88849632) has the molecular formula C24H19ClF6N6O4 and a molecular weight of 604.90 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide
PubChem CID88849632
Molecular FormulaC24H19ClF6N6O4
Molecular Weight604.90 g/mol
Exact Mass604.11
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide
SMILES[C-]#[N+]c1cc(C)c(NC(=O)c2cc(OC(F)(F)C(F)OC(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NC(C)C)c1
InChIInChI=1S/C24H19ClF6N6O4/c1-11(2)34-20(38)14-9-13(32-4)8-12(3)18(14)35-21(39)16-10-17(36-37(16)19-15(25)6-5-7-33-19)40-23(27,28)22(26)41-24(29,30)31/h5-11,22H,1-3H3,(H,34,38)(H,35,39)
InChIKeyLHXVEHJOIVKRLE-UHFFFAOYSA-N
XLogP5.97
TPSA111.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide (CID 88849632) is 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide is [C-]#[N+]c1cc(C)c(NC(=O)c2cc(OC(F)(F)C(F)OC(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NC(C)C)c1.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide?
The InChIKey is LHXVEHJOIVKRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF6N6O4/c1-11(2)34-20(38)14-9-13(32-4)8-12(3)18(14)35-21(39)16-10-17(36-37(16)19-15(25)6-5-7-33-19)40-23(27,28)22(26)41-24(29,30)31/h5-11,22H,1-3H3,(H,34,38)(H,35,39).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide has a molecular weight of 604.90 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carboxamide is sourced from PubChem (CID 88849632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).