(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

C36H41FN2O4 — CID 130294378

IUPAC(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
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)n1
InChIInChI=1S/C36H41FN2O4/c1-22(35(40)41)33(24-6-7-24)26-8-5-23-10-13-30(43-31(23)20-26)25-9-11-28(34-29(37)12-14-32(38-34)42-2)27(19-25)21-39-18-4-3-15-36(39)16-17-36/h5,8-9,11-12,14,19-20,22,24,30,33H,3-4,6-7,10,13,15-18,21H2,1-2H3,(H,40,41)/t22-,30?,33?/m0/s1
InChIKeyNWEZUAFDSBGRDG-CCFGKDHUSA-N
MW584.73 g/mol
LogP7.70
Rot. Bonds9

About (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

(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 (PubChem CID 130294378) has the molecular formula C36H41FN2O4 and a molecular weight of 584.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130294378
Molecular FormulaC36H41FN2O4
Molecular Weight584.73 g/mol
Exact Mass584.31
IUPAC Name(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
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)n1
InChIInChI=1S/C36H41FN2O4/c1-22(35(40)41)33(24-6-7-24)26-8-5-23-10-13-30(43-31(23)20-26)25-9-11-28(34-29(37)12-14-32(38-34)42-2)27(19-25)21-39-18-4-3-15-36(39)16-17-36/h5,8-9,11-12,14,19-20,22,24,30,33H,3-4,6-7,10,13,15-18,21H2,1-2H3,(H,40,41)/t22-,30?,33?/m0/s1
InChIKeyNWEZUAFDSBGRDG-CCFGKDHUSA-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)-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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(F)c(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)n1.
What is the InChIKey of (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?
The InChIKey is NWEZUAFDSBGRDG-CCFGKDHUSA-N. The full InChI is InChI=1S/C36H41FN2O4/c1-22(35(40)41)33(24-6-7-24)26-8-5-23-10-13-30(43-31(23)20-26)25-9-11-28(34-29(37)12-14-32(38-34)42-2)27(19-25)21-39-18-4-3-15-36(39)16-17-36/h5,8-9,11-12,14,19-20,22,24,30,33H,3-4,6-7,10,13,15-18,21H2,1-2H3,(H,40,41)/t22-,30?,33?/m0/s1.
What are the key properties of (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?
(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 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)-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 is sourced from PubChem (CID 130294378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).