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

C35H40FN2NaO4 — CID 162307705

IUPACsodium (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
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN2CCC(C)(C)C2)c(F)cn1.[Na+]
InChIInChI=1S/C35H41FN2O4.Na/c1-21(34(39)40)33(23-6-7-23)25-8-5-22-10-12-30(42-31(22)16-25)24-9-11-27(28-17-32(41-4)37-18-29(28)36)26(15-24)19-38-14-13-35(2,3)20-38;/h5,8-9,11,15-18,21,23,30,33H,6-7,10,12-14,19-20H2,1-4H3,(H,39,40);/q;+1/p-1/t21-,30?,33-;/m0./s1
InChIKeyGARHGKZGUMNFHQ-YKXXCFGESA-M
MW594.70 g/mol
LogP3.08
Rot. Bonds9

About 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

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 (PubChem CID 162307705) has the molecular formula C35H40FN2NaO4 and a molecular weight of 594.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID162307705
Molecular FormulaC35H40FN2NaO4
Molecular Weight594.70 g/mol
Exact Mass594.29
IUPAC Namesodium (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
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN2CCC(C)(C)C2)c(F)cn1.[Na+]
InChIInChI=1S/C35H41FN2O4.Na/c1-21(34(39)40)33(23-6-7-23)25-8-5-22-10-12-30(42-31(22)16-25)24-9-11-27(28-17-32(41-4)37-18-29(28)36)26(15-24)19-38-14-13-35(2,3)20-38;/h5,8-9,11,15-18,21,23,30,33H,6-7,10,12-14,19-20H2,1-4H3,(H,39,40);/q;+1/p-1/t21-,30?,33-;/m0./s1
InChIKeyGARHGKZGUMNFHQ-YKXXCFGESA-M
XLogP3.08
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 159766703
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-[2-[3-[(tert-butylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 159143246
sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 162322628
(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-[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
(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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN2CCC(C)(C)C2)c(F)cn1.[Na+].
What is the InChIKey of 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?
The InChIKey is GARHGKZGUMNFHQ-YKXXCFGESA-M. The full InChI is InChI=1S/C35H41FN2O4.Na/c1-21(34(39)40)33(23-6-7-23)25-8-5-22-10-12-30(42-31(22)16-25)24-9-11-27(28-17-32(41-4)37-18-29(28)36)26(15-24)19-38-14-13-35(2,3)20-38;/h5,8-9,11,15-18,21,23,30,33H,6-7,10,12-14,19-20H2,1-4H3,(H,39,40);/q;+1/p-1/t21-,30?,33-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 594.70 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162307705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).