ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate

C24H35FN2O7 — CID 142139339

IUPACethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate
SMILESCC.COC(=O)OCC1CC(O)C[C@H](Oc2nn(C(C)C)cc2Cc2ccc(OC)cc2F)O1
InChIInChI=1S/C22H29FN2O7.C2H6/c1-13(2)25-11-15(7-14-5-6-17(28-3)10-19(14)23)21(24-25)32-20-9-16(26)8-18(31-20)12-30-22(27)29-4;1-2/h5-6,10-11,13,16,18,20,26H,7-9,12H2,1-4H3;1-2H3/t16?,18?,20-;/m0./s1
InChIKeyVKGMHFCHOULMEZ-LLAZFLLGSA-N
MW482.55 g/mol
LogP4.26
Rot. Bonds8

About ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate

ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate (PubChem CID 142139339) has the molecular formula C24H35FN2O7 and a molecular weight of 482.55 g/mol. Its IUPAC name is ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Nameethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate
PubChem CID142139339
Molecular FormulaC24H35FN2O7
Molecular Weight482.55 g/mol
Exact Mass482.24
IUPAC Nameethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate
SMILESCC.COC(=O)OCC1CC(O)C[C@H](Oc2nn(C(C)C)cc2Cc2ccc(OC)cc2F)O1
InChIInChI=1S/C22H29FN2O7.C2H6/c1-13(2)25-11-15(7-14-5-6-17(28-3)10-19(14)23)21(24-25)32-20-9-16(26)8-18(31-20)12-30-22(27)29-4;1-2/h5-6,10-11,13,16,18,20,26H,7-9,12H2,1-4H3;1-2H3/t16?,18?,20-;/m0./s1
InChIKeyVKGMHFCHOULMEZ-LLAZFLLGSA-N
XLogP4.26
TPSA101.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate?
The IUPAC name of ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate (CID 142139339) is ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate.
What is the SMILES notation for ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate?
The canonical SMILES for ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate is CC.COC(=O)OCC1CC(O)C[C@H](Oc2nn(C(C)C)cc2Cc2ccc(OC)cc2F)O1.
What is the InChIKey of ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate?
The InChIKey is VKGMHFCHOULMEZ-LLAZFLLGSA-N. The full InChI is InChI=1S/C22H29FN2O7.C2H6/c1-13(2)25-11-15(7-14-5-6-17(28-3)10-19(14)23)21(24-25)32-20-9-16(26)8-18(31-20)12-30-22(27)29-4;1-2/h5-6,10-11,13,16,18,20,26H,7-9,12H2,1-4H3;1-2H3/t16?,18?,20-;/m0./s1.
What are the key properties of ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate?
ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate has a molecular weight of 482.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 142139339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).