disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C99H115F3N6Na2O9 — CID 157133140

IUPACdisodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(C)ncc1F.CCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)[O-])cc3O2)ccc1-c1cc(C)ncc1F.CCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)[O-])cc3O2)ccc1-c1cc(C)ncc1F.[Na+].[Na+]
InChIInChI=1S/3C33H39FN2O3.2Na/c3*1-5-36(6-2)19-26-16-24(11-13-27(26)28-15-20(3)35-18-29(28)34)30-14-12-22-7-10-25(17-31(22)39-30)32(23-8-9-23)21(4)33(37)38;;/h3*7,10-11,13,15-18,21,23,30,32H,5-6,8-9,12,14,19H2,1-4H3,(H,37,38);;/q;;;2*+1/p-2/t3*21-,30?,32-;;/m000../s1
InChIKeyGFWLUCTZALBSNN-OQYXYKMUSA-L
MW1636.02 g/mol
LogP13.29
Rot. Bonds30

About disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 157133140) has the molecular formula C99H115F3N6Na2O9 and a molecular weight of 1636.02 g/mol. Its IUPAC name is disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Namedisodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID157133140
Molecular FormulaC99H115F3N6Na2O9
Molecular Weight1636.02 g/mol
Exact Mass1634.85
IUPAC Namedisodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(C)ncc1F.CCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)[O-])cc3O2)ccc1-c1cc(C)ncc1F.CCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)[O-])cc3O2)ccc1-c1cc(C)ncc1F.[Na+].[Na+]
InChIInChI=1S/3C33H39FN2O3.2Na/c3*1-5-36(6-2)19-26-16-24(11-13-27(26)28-15-20(3)35-18-29(28)34)30-14-12-22-7-10-25(17-31(22)39-30)32(23-8-9-23)21(4)33(37)38;;/h3*7,10-11,13,15-18,21,23,30,32H,5-6,8-9,12,14,19H2,1-4H3,(H,37,38);;/q;;;2*+1/p-2/t3*21-,30?,32-;;/m000../s1
InChIKeyGFWLUCTZALBSNN-OQYXYKMUSA-L
XLogP13.29
TPSA193.64 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001636.02
LogP ≤ 513.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium (2S,3R)-3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145955958
(2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118637996
(2R,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118638001
(3S)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642384
(3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642390
sodium (2S,3R)-3-cyclopropyl-3-[2-[3-fluoro-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145960084
2-[4-[2-(3-cyclopropyl-3-pyridin-2-ylpropanoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-3-ethoxyphenyl]acetic acid
CID 89649100
(1'R,4R)-6-[[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)-5-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 58379744
(1'R,4R)-6-[[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)-5-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 58379919
(1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 58379933
(1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 58380191
(1'R,4R)-6-[[3-[(2S)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 58380256

Frequently Asked Questions

What is the IUPAC name of disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 157133140) is disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is CCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(C)ncc1F.CCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)[O-])cc3O2)ccc1-c1cc(C)ncc1F.CCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)[O-])cc3O2)ccc1-c1cc(C)ncc1F.[Na+].[Na+].
What is the InChIKey of disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is GFWLUCTZALBSNN-OQYXYKMUSA-L. The full InChI is InChI=1S/3C33H39FN2O3.2Na/c3*1-5-36(6-2)19-26-16-24(11-13-27(26)28-15-20(3)35-18-29(28)34)30-14-12-22-7-10-25(17-31(22)39-30)32(23-8-9-23)21(4)33(37)38;;/h3*7,10-11,13,15-18,21,23,30,32H,5-6,8-9,12,14,19H2,1-4H3,(H,37,38);;/q;;;2*+1/p-2/t3*21-,30?,32-;;/m000../s1.
What are the key properties of disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 1636.02 g/mol, XLogP of 13.29, 30 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis((2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate);(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 157133140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).