6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

C21H18Cl2F2N4O3 — CID 86702637

IUPAC6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(Cl)c(-c2ccnn2C2CCCCO2)c1
InChIInChI=1S/C21H18Cl2F2N4O3/c22-19-16(17-8-9-27-29(17)18-3-1-2-10-31-18)11-13(12-26-19)20(30)28-14-4-6-15(7-5-14)32-21(23,24)25/h4-9,11-12,18H,1-3,10H2,(H,28,30)
InChIKeyUTEXRUXRVQDOSB-UHFFFAOYSA-N
MW483.30 g/mol
LogP5.72
Rot. Bonds6

About 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 86702637) has the molecular formula C21H18Cl2F2N4O3 and a molecular weight of 483.30 g/mol. Its IUPAC name is 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
PubChem CID86702637
Molecular FormulaC21H18Cl2F2N4O3
Molecular Weight483.30 g/mol
Exact Mass482.07
IUPAC Name6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(Cl)c(-c2ccnn2C2CCCCO2)c1
InChIInChI=1S/C21H18Cl2F2N4O3/c22-19-16(17-8-9-27-29(17)18-3-1-2-10-31-18)11-13(12-26-19)20(30)28-14-4-6-15(7-5-14)32-21(23,24)25/h4-9,11-12,18H,1-3,10H2,(H,28,30)
InChIKeyUTEXRUXRVQDOSB-UHFFFAOYSA-N
XLogP5.72
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.30
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (CID 86702637) is 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(Cl)c(-c2ccnn2C2CCCCO2)c1.
What is the InChIKey of 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The InChIKey is UTEXRUXRVQDOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F2N4O3/c22-19-16(17-8-9-27-29(17)18-3-1-2-10-31-18)11-13(12-26-19)20(30)28-14-4-6-15(7-5-14)32-21(23,24)25/h4-9,11-12,18H,1-3,10H2,(H,28,30).
What are the key properties of 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 483.30 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 86702637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).