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

C21H18ClF3N4O3 — CID 118195361

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide
SMILESCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(F)c1
InChIInChI=1S/C21H18ClF3N4O3/c1-29(6-7-30)19-18(13-8-15(23)12-26-10-13)9-14(11-27-19)20(31)28-16-2-4-17(5-3-16)32-21(22,24)25/h2-5,8-12,30H,6-7H2,1H3,(H,28,31)
InChIKeyRMQKNEPCBHBIEW-UHFFFAOYSA-N
MW466.85 g/mol
LogP4.13
Rot. Bonds8

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide (PubChem CID 118195361) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide
PubChem CID118195361
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide
SMILESCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(F)c1
InChIInChI=1S/C21H18ClF3N4O3/c1-29(6-7-30)19-18(13-8-15(23)12-26-10-13)9-14(11-27-19)20(31)28-16-2-4-17(5-3-16)32-21(22,24)25/h2-5,8-12,30H,6-7H2,1H3,(H,28,31)
InChIKeyRMQKNEPCBHBIEW-UHFFFAOYSA-N
XLogP4.13
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.13
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]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide (CID 118195361) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide is CN(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]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide?
The InChIKey is RMQKNEPCBHBIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-29(6-7-30)19-18(13-8-15(23)12-26-10-13)9-14(11-27-19)20(31)28-16-2-4-17(5-3-16)32-21(22,24)25/h2-5,8-12,30H,6-7H2,1H3,(H,28,31).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide has a molecular weight of 466.85 g/mol, XLogP of 4.13, 8 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]-5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 118195361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).