(2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C36H41FN2O4 — CID 118899523

IUPAC(2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCOc1cc(-c2cc(F)c(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)ccn1
InChIInChI=1S/C36H41FN2O4/c1-22(35(40)41)34(24-6-7-24)26-8-5-23-9-10-31(43-32(23)18-26)29-17-27(21-39-16-4-3-12-36(39)13-14-36)28(20-30(29)37)25-11-15-38-33(19-25)42-2/h5,8,11,15,17-20,22,24,31,34H,3-4,6-7,9-10,12-14,16,21H2,1-2H3,(H,40,41)/t22-,31?,34-/m0/s1
InChIKeyCEDRQDPHFNQAEY-VMLYUJRWSA-N
MW584.73 g/mol
LogP7.70
Rot. Bonds9

About (2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 118899523) has the molecular formula C36H41FN2O4 and a molecular weight of 584.73 g/mol. Its IUPAC name is (2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID118899523
Molecular FormulaC36H41FN2O4
Molecular Weight584.73 g/mol
Exact Mass584.31
IUPAC Name(2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCOc1cc(-c2cc(F)c(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)ccn1
InChIInChI=1S/C36H41FN2O4/c1-22(35(40)41)34(24-6-7-24)26-8-5-23-9-10-31(43-32(23)18-26)29-17-27(21-39-16-4-3-12-36(39)13-14-36)28(20-30(29)37)25-11-15-38-33(19-25)42-2/h5,8,11,15,17-20,22,24,31,34H,3-4,6-7,9-10,12-14,16,21H2,1-2H3,(H,40,41)/t22-,31?,34-/m0/s1
InChIKeyCEDRQDPHFNQAEY-VMLYUJRWSA-N
XLogP7.70
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic 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

(2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 130294400
(2S,3R)-3-cyclopropyl-3-[2-[5-[[ethyl(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118899527
(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid
CID 166978161
(2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(3-fluoro-6-methoxy-2-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 130294378
(2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294324
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 137333449
(2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294185
(2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118899698
(2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294279
(2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145015914
(2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294262
3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 145016186

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 118899523) is (2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is COc1cc(-c2cc(F)c(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)ccn1.
What is the InChIKey of (2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is CEDRQDPHFNQAEY-VMLYUJRWSA-N. The full InChI is InChI=1S/C36H41FN2O4/c1-22(35(40)41)34(24-6-7-24)26-8-5-23-9-10-31(43-32(23)18-26)29-17-27(21-39-16-4-3-12-36(39)13-14-36)28(20-30(29)37)25-11-15-38-33(19-25)42-2/h5,8,11,15,17-20,22,24,31,34H,3-4,6-7,9-10,12-14,16,21H2,1-2H3,(H,40,41)/t22-,31?,34-/m0/s1.
What are the key properties of (2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 584.73 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-[5-(4-azaspiro[2.5]octan-4-ylmethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 118899523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).