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

C27H26F3N3O5 — CID 90330457

IUPAC2-[(1S,2R,4R,6S)-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-1,2-dihydroxy-6-methylcyclohexyl]propanoic acid
SMILESCC(C(=O)O)[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C27H26F3N3O5/c1-13-10-15(11-22(34)27(13,38)14(2)26(36)37)16-8-9-31-12-21(16)33-25(35)20-7-6-19(30)24(32-20)23-17(28)4-3-5-18(23)29/h3-9,12-15,22,34,38H,10-11H2,1-2H3,(H,33,35)(H,36,37)/t13-,14?,15+,22+,27-/m0/s1
InChIKeyRADBCWCIYTXZGW-ISKLBGTFSA-N
MW529.52 g/mol
LogP4.14
Rot. Bonds6

About 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

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 (PubChem CID 90330457) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1S,2R,4R,6S)-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-1,2-dihydroxy-6-methylcyclohexyl]propanoic acid
PubChem CID90330457
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Name2-[(1S,2R,4R,6S)-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-1,2-dihydroxy-6-methylcyclohexyl]propanoic acid
SMILESCC(C(=O)O)[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C27H26F3N3O5/c1-13-10-15(11-22(34)27(13,38)14(2)26(36)37)16-8-9-31-12-21(16)33-25(35)20-7-6-19(30)24(32-20)23-17(28)4-3-5-18(23)29/h3-9,12-15,22,34,38H,10-11H2,1-2H3,(H,33,35)(H,36,37)/t13-,14?,15+,22+,27-/m0/s1
InChIKeyRADBCWCIYTXZGW-ISKLBGTFSA-N
XLogP4.14
TPSA132.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
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
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 143951540
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 70909330
N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179581
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)O)[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is RADBCWCIYTXZGW-ISKLBGTFSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-13-10-15(11-22(34)27(13,38)14(2)26(36)37)16-8-9-31-12-21(16)33-25(35)20-7-6-19(30)24(32-20)23-17(28)4-3-5-18(23)29/h3-9,12-15,22,34,38H,10-11H2,1-2H3,(H,33,35)(H,36,37)/t13-,14?,15+,22+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 529.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90330457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).