N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide

C21H20ClF2N5O2 — CID 118919395

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESCCCN(C)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncnc1
InChIInChI=1S/C21H20ClF2N5O2/c1-3-8-29(2)19-18(15-10-25-13-26-11-15)9-14(12-27-19)20(30)28-16-4-6-17(7-5-16)31-21(22,23)24/h4-7,9-13H,3,8H2,1-2H3,(H,28,30)
InChIKeyIDXVPNVMLZGDIF-UHFFFAOYSA-N
MW447.87 g/mol
LogP4.80
Rot. Bonds8

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118919395) has the molecular formula C21H20ClF2N5O2 and a molecular weight of 447.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID118919395
Molecular FormulaC21H20ClF2N5O2
Molecular Weight447.87 g/mol
Exact Mass447.13
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESCCCN(C)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncnc1
InChIInChI=1S/C21H20ClF2N5O2/c1-3-8-29(2)19-18(15-10-25-13-26-11-15)9-14(12-27-19)20(30)28-16-4-6-17(7-5-16)31-21(22,23)24/h4-7,9-13H,3,8H2,1-2H3,(H,28,30)
InChIKeyIDXVPNVMLZGDIF-UHFFFAOYSA-N
XLogP4.80
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118919405
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 134506868
6-[methyl(propyl)amino]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 134506867
6-[butyl(methyl)amino]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919391
5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide
CID 145388853
6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-ethylpyridine-3-carboxamide
CID 123668156
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 177135457
6-(butylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919388
6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
CID 118200044
N-[4-[chloro(difluoro)methoxy]phenyl]-5,6-dimethylpyridine-3-carboxamide
CID 145388893
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118195232
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146507803

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118919395) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide is CCCN(C)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncnc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is IDXVPNVMLZGDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O2/c1-3-8-29(2)19-18(15-10-25-13-26-11-15)9-14(12-27-19)20(30)28-16-4-6-17(7-5-16)31-21(22,23)24/h4-7,9-13H,3,8H2,1-2H3,(H,28,30).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 447.87 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118919395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).