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

C33H38FN2NaO4 — CID 159143246

IUPACsodium (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
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CNC(C)(C)C)c(F)cn1.[Na+]
InChIInChI=1S/C33H39FN2O4.Na/c1-19(32(37)38)31(21-7-8-21)23-9-6-20-11-13-28(40-29(20)15-23)22-10-12-25(24(14-22)17-36-33(2,3)4)26-16-30(39-5)35-18-27(26)34;/h6,9-10,12,14-16,18-19,21,28,31,36H,7-8,11,13,17H2,1-5H3,(H,37,38);/q;+1/p-1/t19-,28?,31-;/m0./s1
InChIKeySSNINUUSEYMCPA-RLDHRCQESA-M
MW568.67 g/mol
LogP2.73
Rot. Bonds9

About 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

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 (PubChem CID 159143246) has the molecular formula C33H38FN2NaO4 and a molecular weight of 568.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID159143246
Molecular FormulaC33H38FN2NaO4
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC Namesodium (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
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CNC(C)(C)C)c(F)cn1.[Na+]
InChIInChI=1S/C33H39FN2O4.Na/c1-19(32(37)38)31(21-7-8-21)23-9-6-20-11-13-28(40-29(20)15-23)22-10-12-25(24(14-22)17-36-33(2,3)4)26-16-30(39-5)35-18-27(26)34;/h6,9-10,12,14-16,18-19,21,28,31,36H,7-8,11,13,17H2,1-5H3,(H,37,38);/q;+1/p-1/t19-,28?,31-;/m0./s1
InChIKeySSNINUUSEYMCPA-RLDHRCQESA-M
XLogP2.73
TPSA83.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CNC(C)(C)C)c(F)cn1.[Na+].
What is the InChIKey of 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?
The InChIKey is SSNINUUSEYMCPA-RLDHRCQESA-M. The full InChI is InChI=1S/C33H39FN2O4.Na/c1-19(32(37)38)31(21-7-8-21)23-9-6-20-11-13-28(40-29(20)15-23)22-10-12-25(24(14-22)17-36-33(2,3)4)26-16-30(39-5)35-18-27(26)34;/h6,9-10,12,14-16,18-19,21,28,31,36H,7-8,11,13,17H2,1-5H3,(H,37,38);/q;+1/p-1/t19-,28?,31-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 568.67 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159143246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).