2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide

C24H24F2N4O4 — CID 77140240

IUPAC2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCC1CC(c2ccncc2NC(=O)c2ccnc(-c3c(F)cccc3F)n2)CC(O)C1(O)CO
InChIInChI=1S/C24H24F2N4O4/c1-13-9-14(10-20(32)24(13,34)12-31)15-5-7-27-11-19(15)30-23(33)18-6-8-28-22(29-18)21-16(25)3-2-4-17(21)26/h2-8,11,13-14,20,31-32,34H,9-10,12H2,1H3,(H,30,33)
InChIKeyWHYTXHWBFRVXCY-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.67
Rot. Bonds5

About 2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide

2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 77140240) has the molecular formula C24H24F2N4O4 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID77140240
Molecular FormulaC24H24F2N4O4
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Name2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCC1CC(c2ccncc2NC(=O)c2ccnc(-c3c(F)cccc3F)n2)CC(O)C1(O)CO
InChIInChI=1S/C24H24F2N4O4/c1-13-9-14(10-20(32)24(13,34)12-31)15-5-7-27-11-19(15)30-23(33)18-6-8-28-22(29-18)21-16(25)3-2-4-17(21)26/h2-8,11,13-14,20,31-32,34H,9-10,12H2,1H3,(H,30,33)
InChIKeyWHYTXHWBFRVXCY-UHFFFAOYSA-N
XLogP2.67
TPSA128.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70656288
6-(2,6-difluorophenyl)-N-[4-(4-ethyl-3-hydroxy-5-methyl-4-phosphanylcyclohexyl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 123589289
2-[(1S,2R,4R,6S)-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-1,2-dihydroxy-6-methylcyclohexyl]propanoic acid
CID 90330457
5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 123974097
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-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70660752
3-amino-6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 66554686
N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
N-[4-[(1S,3S,5R)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68556022
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;hydrochloride
CID 126970584
N-[4-[(6R,8R,10S)-6-amino-10-methyl-1,4-dioxaspiro[4.5]decan-8-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72551164
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 70909330

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide (CID 77140240) is 2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide is CC1CC(c2ccncc2NC(=O)c2ccnc(-c3c(F)cccc3F)n2)CC(O)C1(O)CO.
What is the InChIKey of 2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is WHYTXHWBFRVXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O4/c1-13-9-14(10-20(32)24(13,34)12-31)15-5-7-27-11-19(15)30-23(33)18-6-8-28-22(29-18)21-16(25)3-2-4-17(21)26/h2-8,11,13-14,20,31-32,34H,9-10,12H2,1H3,(H,30,33).
What are the key properties of 2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 470.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 77140240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).