4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

C27H29FNO5P — CID 21471495

IUPAC4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
SMILESCc1c(-c2ccccc2)nc(C2CC2)c(C(C)P(=O)(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C27H29FNO5P/c1-16-24(18-10-12-21(28)13-11-18)25(17(2)35(33,34)15-22(30)14-23(31)32)27(20-8-9-20)29-26(16)19-6-4-3-5-7-19/h3-7,10-13,17,20,22,30H,8-9,14-15H2,1-2H3,(H,31,32)(H,33,34)
InChIKeySRSCLVUDINPVEJ-UHFFFAOYSA-N
MW497.50 g/mol
LogP5.91
Rot. Bonds9

About 4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (PubChem CID 21471495) has the molecular formula C27H29FNO5P and a molecular weight of 497.50 g/mol. Its IUPAC name is 4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
PubChem CID21471495
Molecular FormulaC27H29FNO5P
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Name4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
SMILESCc1c(-c2ccccc2)nc(C2CC2)c(C(C)P(=O)(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C27H29FNO5P/c1-16-24(18-10-12-21(28)13-11-18)25(17(2)35(33,34)15-22(30)14-23(31)32)27(20-8-9-20)29-26(16)19-6-4-3-5-7-19/h3-7,10-13,17,20,22,30H,8-9,14-15H2,1-2H3,(H,31,32)(H,33,34)
InChIKeySRSCLVUDINPVEJ-UHFFFAOYSA-N
XLogP5.91
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid
CID 67715077
[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
(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
(3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 67735760
(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-7-methylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70908291
(3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 57092209
7-[2-cyclopropyl-5,6-bis(ethenyl)-4-(4-fluorophenyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 123272894
(3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 90862838
4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 67918950

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The IUPAC name of 4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (CID 21471495) is 4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is Cc1c(-c2ccccc2)nc(C2CC2)c(C(C)P(=O)(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of 4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The InChIKey is SRSCLVUDINPVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FNO5P/c1-16-24(18-10-12-21(28)13-11-18)25(17(2)35(33,34)15-22(30)14-23(31)32)27(20-8-9-20)29-26(16)19-6-4-3-5-7-19/h3-7,10-13,17,20,22,30H,8-9,14-15H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid has a molecular weight of 497.50 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is sourced from PubChem (CID 21471495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).