trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid

C24H27FN6O5 — CID 138685029

IUPACtrans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNC(=O)OCc2cccc(F)c2)cnc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C24H27FN6O5/c1-14-22(36-18-8-4-6-16(10-18)23(32)33)26-11-19(28-14)21-20(31(2)30-29-21)12-27-24(34)35-13-15-5-3-7-17(25)9-15/h3,5,7,9,11,16,18H,4,6,8,10,12-13H2,1-2H3,(H,27,34)(H,32,33)/t16-,18-/m0/s1
InChIKeyBQIOIYOQLYWVGM-WMZOPIPTSA-N
MW498.52 g/mol
LogP3.17
Rot. Bonds8

About trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 138685029) has the molecular formula C24H27FN6O5 and a molecular weight of 498.52 g/mol. Its IUPAC name is trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid
PubChem CID138685029
Molecular FormulaC24H27FN6O5
Molecular Weight498.52 g/mol
Exact Mass498.20
IUPAC Nametrans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNC(=O)OCc2cccc(F)c2)cnc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C24H27FN6O5/c1-14-22(36-18-8-4-6-16(10-18)23(32)33)26-11-19(28-14)21-20(31(2)30-29-21)12-27-24(34)35-13-15-5-3-7-17(25)9-15/h3,5,7,9,11,16,18H,4,6,8,10,12-13H2,1-2H3,(H,27,34)(H,32,33)/t16-,18-/m0/s1
InChIKeyBQIOIYOQLYWVGM-WMZOPIPTSA-N
XLogP3.17
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid (CID 138685029) is trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNC(=O)OCc2cccc(F)c2)cnc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is BQIOIYOQLYWVGM-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H27FN6O5/c1-14-22(36-18-8-4-6-16(10-18)23(32)33)26-11-19(28-14)21-20(31(2)30-29-21)12-27-24(34)35-13-15-5-3-7-17(25)9-15/h3,5,7,9,11,16,18H,4,6,8,10,12-13H2,1-2H3,(H,27,34)(H,32,33)/t16-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 498.52 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[5-[5-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 138685029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).