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

C35H41FN2O5 — CID 130294164

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCOCC2(C)C)c(F)cn1
InChIInChI=1S/C35H41FN2O5/c1-21(34(39)40)33(23-6-7-23)25-8-5-22-10-12-30(43-31(22)16-25)24-9-11-27(28-17-32(41-4)37-18-29(28)36)26(15-24)19-38-13-14-42-20-35(38,2)3/h5,8-9,11,15-18,21,23,30,33H,6-7,10,12-14,19-20H2,1-4H3,(H,39,40)/t21-,30?,33-/m0/s1
InChIKeyVDHAWDHVBCULPI-QPTNFUNOSA-N
MW588.72 g/mol
LogP6.79
Rot. Bonds9

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

(2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294164) has the molecular formula C35H41FN2O5 and a molecular weight of 588.72 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130294164
Molecular FormulaC35H41FN2O5
Molecular Weight588.72 g/mol
Exact Mass588.30
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCOCC2(C)C)c(F)cn1
InChIInChI=1S/C35H41FN2O5/c1-21(34(39)40)33(23-6-7-23)25-8-5-22-10-12-30(43-31(22)16-25)24-9-11-27(28-17-32(41-4)37-18-29(28)36)26(15-24)19-38-13-14-42-20-35(38,2)3/h5,8-9,11,15-18,21,23,30,33H,6-7,10,12-14,19-20H2,1-4H3,(H,39,40)/t21-,30?,33-/m0/s1
InChIKeyVDHAWDHVBCULPI-QPTNFUNOSA-N
XLogP6.79
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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,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,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294505
(2S)-3-cyclopropyl-3-[2-[3-[(dimethylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294322
(2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294389
(2S)-3-cyclopropyl-3-[(2R)-2-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294339
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130293993
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294147
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130288668
(2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 130294166
3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 169493683
sodium (2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 162307705

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294164) is (2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCOCC2(C)C)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is VDHAWDHVBCULPI-QPTNFUNOSA-N. The full InChI is InChI=1S/C35H41FN2O5/c1-21(34(39)40)33(23-6-7-23)25-8-5-22-10-12-30(43-31(22)16-25)24-9-11-27(28-17-32(41-4)37-18-29(28)36)26(15-24)19-38-13-14-42-20-35(38,2)3/h5,8-9,11,15-18,21,23,30,33H,6-7,10,12-14,19-20H2,1-4H3,(H,39,40)/t21-,30?,33-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 588.72 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[2-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).