6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide

C23H21F3N4O4 — CID 67208311

IUPAC6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide
SMILESCC[C@H]1O[C@@H](c2ncncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H21F3N4O4/c1-2-17-22(32)16(31)8-18(34-17)21-15(9-27-10-28-21)30-23(33)14-7-6-13(26)20(29-14)19-11(24)4-3-5-12(19)25/h3-7,9-10,16-18,22,31-32H,2,8H2,1H3,(H,30,33)/t16-,17-,18-,22+/m1/s1
InChIKeyXKHMYCKXMPMEGJ-IDVKNYFZSA-N
MW474.44 g/mol
LogP3.17
Rot. Bonds5

About 6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide

6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide (PubChem CID 67208311) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide
PubChem CID67208311
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide
SMILESCC[C@H]1O[C@@H](c2ncncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H21F3N4O4/c1-2-17-22(32)16(31)8-18(34-17)21-15(9-27-10-28-21)30-23(33)14-7-6-13(26)20(29-14)19-11(24)4-3-5-12(19)25/h3-7,9-10,16-18,22,31-32H,2,8H2,1H3,(H,30,33)/t16-,17-,18-,22+/m1/s1
InChIKeyXKHMYCKXMPMEGJ-IDVKNYFZSA-N
XLogP3.17
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

US9840501, Example 69
CID 118484368
US9840501, Example 68
CID 118484427
US10167279, Example 152
CID 134609533
US10167279, Example 302
CID 134609383
N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 56599546
6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 56599741
3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 56599743
5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide
CID 56599947
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 56599948
5-amino-2-(2,6-difluorophenyl)-N-[4-[(5R,7R)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide
CID 56599949
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5R,7R)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 56599950
5-amino-2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]pyrimidine-4-carboxamide
CID 56600142

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of 6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide (CID 67208311) is 6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for 6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for 6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide is CC[C@H]1O[C@@H](c2ncncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@@H]1O.
What is the InChIKey of 6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide?
The InChIKey is XKHMYCKXMPMEGJ-IDVKNYFZSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-2-17-22(32)16(31)8-18(34-17)21-15(9-27-10-28-21)30-23(33)14-7-6-13(26)20(29-14)19-11(24)4-3-5-12(19)25/h3-7,9-10,16-18,22,31-32H,2,8H2,1H3,(H,30,33)/t16-,17-,18-,22+/m1/s1.
What are the key properties of 6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide?
6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 67208311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).