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

C33H38FN2NaO4 — CID 162322628

IUPACsodium (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
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN(C)C(C)C)c(F)cn1.[Na+]
InChIInChI=1S/C33H39FN2O4.Na/c1-19(2)36(4)18-25-14-23(10-12-26(25)27-16-31(39-5)35-17-28(27)34)29-13-11-21-6-9-24(15-30(21)40-29)32(22-7-8-22)20(3)33(37)38;/h6,9-10,12,14-17,19-20,22,29,32H,7-8,11,13,18H2,1-5H3,(H,37,38);/q;+1/p-1/t20-,29?,32-;/m0./s1
InChIKeyJCVCYCDZHDVDNK-PTXPKBQDSA-M
MW568.67 g/mol
LogP2.69
Rot. Bonds10

About 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

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 (PubChem CID 162322628) has the molecular formula C33H38FN2NaO4 and a molecular weight of 568.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID162322628
Molecular FormulaC33H38FN2NaO4
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC Namesodium (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
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN(C)C(C)C)c(F)cn1.[Na+]
InChIInChI=1S/C33H39FN2O4.Na/c1-19(2)36(4)18-25-14-23(10-12-26(25)27-16-31(39-5)35-17-28(27)34)29-13-11-21-6-9-24(15-30(21)40-29)32(22-7-8-22)20(3)33(37)38;/h6,9-10,12,14-17,19-20,22,29,32H,7-8,11,13,18H2,1-5H3,(H,37,38);/q;+1/p-1/t20-,29?,32-;/m0./s1
InChIKeyJCVCYCDZHDVDNK-PTXPKBQDSA-M
XLogP2.69
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN(C)C(C)C)c(F)cn1.[Na+].
What is the InChIKey of 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?
The InChIKey is JCVCYCDZHDVDNK-PTXPKBQDSA-M. The full InChI is InChI=1S/C33H39FN2O4.Na/c1-19(2)36(4)18-25-14-23(10-12-26(25)27-16-31(39-5)35-17-28(27)34)29-13-11-21-6-9-24(15-30(21)40-29)32(22-7-8-22)20(3)33(37)38;/h6,9-10,12,14-17,19-20,22,29,32H,7-8,11,13,18H2,1-5H3,(H,37,38);/q;+1/p-1/t20-,29?,32-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 568.67 g/mol, XLogP of 2.69, 10 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-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate is sourced from PubChem (CID 162322628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).