trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C22H28FN5O5 — CID 138719063

IUPACtrans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCC1CC(F)C1
InChIInChI=1S/C22H28FN5O5/c1-28-19(11-25-22(31)32-12-13-7-15(23)8-13)20(26-27-28)18-6-5-17(10-24-18)33-16-4-2-3-14(9-16)21(29)30/h5-6,10,13-16H,2-4,7-9,11-12H2,1H3,(H,25,31)(H,29,30)/t13?,14-,15?,16-/m0/s1
InChIKeyYRPNEYRXUFWHQR-GRAKBVBRSA-N
MW461.49 g/mol
LogP2.87
Rot. Bonds8

About trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719063) has the molecular formula C22H28FN5O5 and a molecular weight of 461.49 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138719063
Molecular FormulaC22H28FN5O5
Molecular Weight461.49 g/mol
Exact Mass461.21
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCC1CC(F)C1
InChIInChI=1S/C22H28FN5O5/c1-28-19(11-25-22(31)32-12-13-7-15(23)8-13)20(26-27-28)18-6-5-17(10-24-18)33-16-4-2-3-14(9-16)21(29)30/h5-6,10,13-16H,2-4,7-9,11-12H2,1H3,(H,25,31)(H,29,30)/t13?,14-,15?,16-/m0/s1
InChIKeyYRPNEYRXUFWHQR-GRAKBVBRSA-N
XLogP2.87
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719063) is trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCC1CC(F)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is YRPNEYRXUFWHQR-GRAKBVBRSA-N. The full InChI is InChI=1S/C22H28FN5O5/c1-28-19(11-25-22(31)32-12-13-7-15(23)8-13)20(26-27-28)18-6-5-17(10-24-18)33-16-4-2-3-14(9-16)21(29)30/h5-6,10,13-16H,2-4,7-9,11-12H2,1H3,(H,25,31)(H,29,30)/t13?,14-,15?,16-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 461.49 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[[(3-fluorocyclobutyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).