N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide

C22H17ClF2N4O4 — CID 77240990

IUPACN-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1C1=CC(O)C(O)C(CCl)O1)c1ccnc(-c2c(F)cccc2F)n1
InChIInChI=1S/C22H17ClF2N4O4/c23-9-18-20(31)16(30)8-17(33-18)11-4-6-26-10-15(11)29-22(32)14-5-7-27-21(28-14)19-12(24)2-1-3-13(19)25/h1-8,10,16,18,20,30-31H,9H2,(H,29,32)
InChIKeyAYYFEXMGKNEGDY-UHFFFAOYSA-N
MW474.85 g/mol
LogP2.77
Rot. Bonds5

About N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide

N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide (PubChem CID 77240990) has the molecular formula C22H17ClF2N4O4 and a molecular weight of 474.85 g/mol. Its IUPAC name is N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
PubChem CID77240990
Molecular FormulaC22H17ClF2N4O4
Molecular Weight474.85 g/mol
Exact Mass474.09
IUPAC NameN-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1C1=CC(O)C(O)C(CCl)O1)c1ccnc(-c2c(F)cccc2F)n1
InChIInChI=1S/C22H17ClF2N4O4/c23-9-18-20(31)16(30)8-17(33-18)11-4-6-26-10-15(11)29-22(32)14-5-7-27-21(28-14)19-12(24)2-1-3-13(19)25/h1-8,10,16,18,20,30-31H,9H2,(H,29,32)
InChIKeyAYYFEXMGKNEGDY-UHFFFAOYSA-N
XLogP2.77
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.85
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
CID 77140240
5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 67208213
6-(2,6-difluorophenyl)-N-[4-(6-ethyl-4,5-dihydroxyoxan-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 77241059
N-[4-(2-fluorophenyl)-3-pyridinyl]-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 134542873
5-cyano-N-[4-[6-(cyanomethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 77158772
N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 139581589
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide
CID 118413553
2-(2-fluoro-6-methoxyphenyl)-N-(7-fluoro-1-methyl-4-pyridin-3-ylindazol-5-yl)pyrimidine-4-carboxamide
CID 139413981
6-(2,6-difluorophenyl)-N-[4-(4-ethyl-3-hydroxy-5-methyl-4-phosphanylcyclohexyl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 123589289
N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445951
N-[4-(6-carbamoyl-4,5-dihydroxyoxan-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 77241038

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide (CID 77240990) is N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide is O=C(Nc1cnccc1C1=CC(O)C(O)C(CCl)O1)c1ccnc(-c2c(F)cccc2F)n1.
What is the InChIKey of N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is AYYFEXMGKNEGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O4/c23-9-18-20(31)16(30)8-17(33-18)11-4-6-26-10-15(11)29-22(32)14-5-7-27-21(28-14)19-12(24)2-1-3-13(19)25/h1-8,10,16,18,20,30-31H,9H2,(H,29,32).
What are the key properties of N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 474.85 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 77240990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).