N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

C21H18ClF2N5O3 — CID 118198914

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC(CO)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H18ClF2N5O3/c22-21(23,24)32-17-3-1-16(2-4-17)28-20(31)14-5-18(15-6-25-12-26-7-15)19(27-8-14)29-9-13(10-29)11-30/h1-8,12-13,30H,9-11H2,(H,28,31)
InChIKeyVLFGXAJIBIFKHE-UHFFFAOYSA-N
MW461.86 g/mol
LogP3.39
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118198914) has the molecular formula C21H18ClF2N5O3 and a molecular weight of 461.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID118198914
Molecular FormulaC21H18ClF2N5O3
Molecular Weight461.86 g/mol
Exact Mass461.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC(CO)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H18ClF2N5O3/c22-21(23,24)32-17-3-1-16(2-4-17)28-20(31)14-5-18(15-6-25-12-26-7-15)19(27-8-14)29-9-13(10-29)11-30/h1-8,12-13,30H,9-11H2,(H,28,31)
InChIKeyVLFGXAJIBIFKHE-UHFFFAOYSA-N
XLogP3.39
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118198914) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC(CO)C2)c(-c2cncnc2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is VLFGXAJIBIFKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O3/c22-21(23,24)32-17-3-1-16(2-4-17)28-20(31)14-5-18(15-6-25-12-26-7-15)19(27-8-14)29-9-13(10-29)11-30/h1-8,12-13,30H,9-11H2,(H,28,31).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 461.86 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118198914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).