6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide

C19H15ClF3N5O2 — CID 46885190

IUPAC6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(Cl)nc1
InChIInChI=1S/C19H15ClF3N5O2/c20-15-7-6-12(10-26-15)17(29)24-8-9-25-18(30)14-11-28(13-4-2-1-3-5-13)27-16(14)19(21,22)23/h1-7,10-11H,8-9H2,(H,24,29)(H,25,30)
InChIKeyKREKZWAPZKPSCR-UHFFFAOYSA-N
MW437.81 g/mol
LogP3.10
Rot. Bonds6

About 6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide

6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 46885190) has the molecular formula C19H15ClF3N5O2 and a molecular weight of 437.81 g/mol. Its IUPAC name is 6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID46885190
Molecular FormulaC19H15ClF3N5O2
Molecular Weight437.81 g/mol
Exact Mass437.09
IUPAC Name6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(Cl)nc1
InChIInChI=1S/C19H15ClF3N5O2/c20-15-7-6-12(10-26-15)17(29)24-8-9-25-18(30)14-11-28(13-4-2-1-3-5-13)27-16(14)19(21,22)23/h1-7,10-11H,8-9H2,(H,24,29)(H,25,30)
InChIKeyKREKZWAPZKPSCR-UHFFFAOYSA-N
XLogP3.10
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide (CID 46885190) is 6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide is O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is KREKZWAPZKPSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O2/c20-15-7-6-12(10-26-15)17(29)24-8-9-25-18(30)14-11-28(13-4-2-1-3-5-13)27-16(14)19(21,22)23/h1-7,10-11H,8-9H2,(H,24,29)(H,25,30).
What are the key properties of 6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide?
6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 437.81 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 46885190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).