(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C36H40F2N2O4 — CID 118899700

IUPAC(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCCCC23CC3)c(F)cn1
InChIInChI=1S/C36H40F2N2O4/c1-21(35(41)42)32(22-5-6-22)27-11-7-23-9-12-30(44-34(23)33(27)38)24-8-10-26(28-18-31(43-2)39-19-29(28)37)25(17-24)20-40-16-4-3-13-36(40)14-15-36/h7-8,10-11,17-19,21-22,30,32H,3-6,9,12-16,20H2,1-2H3,(H,41,42)/t21-,30?,32-/m0/s1
InChIKeyNKBRMBVWTMJNJA-DRKGDHEDSA-N
MW602.72 g/mol
LogP7.83
Rot. Bonds9

About (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 118899700) has the molecular formula C36H40F2N2O4 and a molecular weight of 602.72 g/mol. Its IUPAC name is (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID118899700
Molecular FormulaC36H40F2N2O4
Molecular Weight602.72 g/mol
Exact Mass602.30
IUPAC Name(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCCCC23CC3)c(F)cn1
InChIInChI=1S/C36H40F2N2O4/c1-21(35(41)42)32(22-5-6-22)27-11-7-23-9-12-30(44-34(23)33(27)38)24-8-10-26(28-18-31(43-2)39-19-29(28)37)25(17-24)20-40-16-4-3-13-36(40)14-15-36/h7-8,10-11,17-19,21-22,30,32H,3-6,9,12-16,20H2,1-2H3,(H,41,42)/t21-,30?,32-/m0/s1
InChIKeyNKBRMBVWTMJNJA-DRKGDHEDSA-N
XLogP7.83
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 118899700) is (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCCCC23CC3)c(F)cn1.
What is the InChIKey of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is NKBRMBVWTMJNJA-DRKGDHEDSA-N. The full InChI is InChI=1S/C36H40F2N2O4/c1-21(35(41)42)32(22-5-6-22)27-11-7-23-9-12-30(44-34(23)33(27)38)24-8-10-26(28-18-31(43-2)39-19-29(28)37)25(17-24)20-40-16-4-3-13-36(40)14-15-36/h7-8,10-11,17-19,21-22,30,32H,3-6,9,12-16,20H2,1-2H3,(H,41,42)/t21-,30?,32-/m0/s1.
What are the key properties of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 602.72 g/mol, XLogP of 7.83, 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-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 118899700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).