2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid

C27H29FNO5P — CID 67715077

IUPAC2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid
SMILESCCP(=O)(O)C(C(=O)O)(c1c(C2CC2)nc(-c2ccccc2)c(C)c1-c1ccc(F)cc1)C(C)O
InChIInChI=1S/C27H29FNO5P/c1-4-35(33,34)27(17(3)30,26(31)32)23-22(18-12-14-21(28)15-13-18)16(2)24(19-8-6-5-7-9-19)29-25(23)20-10-11-20/h5-9,12-15,17,20,30H,4,10-11H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyBWDIVUQQWDLDPL-UHFFFAOYSA-N
MW497.50 g/mol
LogP5.69
Rot. Bonds8

About 2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid

2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid (PubChem CID 67715077) has the molecular formula C27H29FNO5P and a molecular weight of 497.50 g/mol. Its IUPAC name is 2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid
PubChem CID67715077
Molecular FormulaC27H29FNO5P
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Name2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid
SMILESCCP(=O)(O)C(C(=O)O)(c1c(C2CC2)nc(-c2ccccc2)c(C)c1-c1ccc(F)cc1)C(C)O
InChIInChI=1S/C27H29FNO5P/c1-4-35(33,34)27(17(3)30,26(31)32)23-22(18-12-14-21(28)15-13-18)16(2)24(19-8-6-5-7-9-19)29-25(23)20-10-11-20/h5-9,12-15,17,20,30H,4,10-11H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyBWDIVUQQWDLDPL-UHFFFAOYSA-N
XLogP5.69
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid with MolForge

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Related Compounds

4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 21471495
[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]methanol
CID 15099515
[6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium
CID 67715078
[3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
CID 67720418
[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]methanol
CID 15099516
2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline
CID 46897065
methyl 2-[[5-cyclopropyl-6-(4-fluorophenyl)-3-methoxypyrazine-2-carbonyl]amino]-2-methylpropanoate
CID 68706853
4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid
CID 57080414
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 159019647
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;bis((E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol)
CID 158223348
ethyl (Z,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 97041195

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid?
The IUPAC name of 2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid (CID 67715077) is 2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid is CCP(=O)(O)C(C(=O)O)(c1c(C2CC2)nc(-c2ccccc2)c(C)c1-c1ccc(F)cc1)C(C)O.
What is the InChIKey of 2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid?
The InChIKey is BWDIVUQQWDLDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FNO5P/c1-4-35(33,34)27(17(3)30,26(31)32)23-22(18-12-14-21(28)15-13-18)16(2)24(19-8-6-5-7-9-19)29-25(23)20-10-11-20/h5-9,12-15,17,20,30H,4,10-11H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid?
2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid has a molecular weight of 497.50 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid is sourced from PubChem (CID 67715077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).