N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide

C22H20ClF3N4O3 — CID 118195301

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
SMILESCCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(F)c1
InChIInChI=1S/C22H20ClF3N4O3/c1-2-30(7-8-31)20-19(14-9-16(24)13-27-11-14)10-15(12-28-20)21(32)29-17-3-5-18(6-4-17)33-22(23,25)26/h3-6,9-13,31H,2,7-8H2,1H3,(H,29,32)
InChIKeyKPARYTFQTPTQQY-UHFFFAOYSA-N
MW480.87 g/mol
LogP4.52
Rot. Bonds9

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 118195301) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
PubChem CID118195301
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
SMILESCCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(F)c1
InChIInChI=1S/C22H20ClF3N4O3/c1-2-30(7-8-31)20-19(14-9-16(24)13-27-11-14)10-15(12-28-20)21(32)29-17-3-5-18(6-4-17)33-22(23,25)26/h3-6,9-13,31H,2,7-8H2,1H3,(H,29,32)
InChIKeyKPARYTFQTPTQQY-UHFFFAOYSA-N
XLogP4.52
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide (CID 118195301) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide is CCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(F)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The InChIKey is KPARYTFQTPTQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-2-30(7-8-31)20-19(14-9-16(24)13-27-11-14)10-15(12-28-20)21(32)29-17-3-5-18(6-4-17)33-22(23,25)26/h3-6,9-13,31H,2,7-8H2,1H3,(H,29,32).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 480.87 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 118195301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).