6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide

C22H20Cl2F2N4O3 — CID 86702635

IUPAC6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide
SMILESCc1cnn(C2CCCCO2)c1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1Cl
InChIInChI=1S/C22H20Cl2F2N4O3/c1-13-11-28-30(18-4-2-3-9-32-18)19(13)17-10-14(12-27-20(17)23)21(31)29-15-5-7-16(8-6-15)33-22(24,25)26/h5-8,10-12,18H,2-4,9H2,1H3,(H,29,31)
InChIKeyWAVZQZABWSIHMM-UHFFFAOYSA-N
MW497.33 g/mol
LogP6.03
Rot. Bonds6

About 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide

6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide (PubChem CID 86702635) has the molecular formula C22H20Cl2F2N4O3 and a molecular weight of 497.33 g/mol. Its IUPAC name is 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide
PubChem CID86702635
Molecular FormulaC22H20Cl2F2N4O3
Molecular Weight497.33 g/mol
Exact Mass496.09
IUPAC Name6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide
SMILESCc1cnn(C2CCCCO2)c1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1Cl
InChIInChI=1S/C22H20Cl2F2N4O3/c1-13-11-28-30(18-4-2-3-9-32-18)19(13)17-10-14(12-27-20(17)23)21(31)29-15-5-7-16(8-6-15)33-22(24,25)26/h5-8,10-12,18H,2-4,9H2,1H3,(H,29,31)
InChIKeyWAVZQZABWSIHMM-UHFFFAOYSA-N
XLogP6.03
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.33
LogP ≤ 56.03
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-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide (CID 86702635) is 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide is Cc1cnn(C2CCCCO2)c1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1Cl.
What is the InChIKey of 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide?
The InChIKey is WAVZQZABWSIHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N4O3/c1-13-11-28-30(18-4-2-3-9-32-18)19(13)17-10-14(12-27-20(17)23)21(31)29-15-5-7-16(8-6-15)33-22(24,25)26/h5-8,10-12,18H,2-4,9H2,1H3,(H,29,31).
What are the key properties of 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide?
6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide has a molecular weight of 497.33 g/mol, XLogP of 6.03, 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-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 86702635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).