(3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C25H27F2N5O5 — CID 138719146

IUPAC(3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNC(=O)OCc2cc(F)ccc2F)ccc1O[C@H]1CCCC(C(=O)O)C1
InChIInChI=1S/C25H27F2N5O5/c1-14-22(37-18-5-3-4-15(11-18)24(33)34)9-8-20(29-14)23-21(32(2)31-30-23)12-28-25(35)36-13-16-10-17(26)6-7-19(16)27/h6-10,15,18H,3-5,11-13H2,1-2H3,(H,28,35)(H,33,34)/t15?,18-/m0/s1
InChIKeyJYJLUWZORZYXNV-PKHIMPSTSA-N
MW515.52 g/mol
LogP3.91
Rot. Bonds8

About (3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

(3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719146) has the molecular formula C25H27F2N5O5 and a molecular weight of 515.52 g/mol. Its IUPAC name is (3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138719146
Molecular FormulaC25H27F2N5O5
Molecular Weight515.52 g/mol
Exact Mass515.20
IUPAC Name(3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNC(=O)OCc2cc(F)ccc2F)ccc1O[C@H]1CCCC(C(=O)O)C1
InChIInChI=1S/C25H27F2N5O5/c1-14-22(37-18-5-3-4-15(11-18)24(33)34)9-8-20(29-14)23-21(32(2)31-30-23)12-28-25(35)36-13-16-10-17(26)6-7-19(16)27/h6-10,15,18H,3-5,11-13H2,1-2H3,(H,28,35)(H,33,34)/t15?,18-/m0/s1
InChIKeyJYJLUWZORZYXNV-PKHIMPSTSA-N
XLogP3.91
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719146) is (3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNC(=O)OCc2cc(F)ccc2F)ccc1O[C@H]1CCCC(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is JYJLUWZORZYXNV-PKHIMPSTSA-N. The full InChI is InChI=1S/C25H27F2N5O5/c1-14-22(37-18-5-3-4-15(11-18)24(33)34)9-8-20(29-14)23-21(32(2)31-30-23)12-28-25(35)36-13-16-10-17(26)6-7-19(16)27/h6-10,15,18H,3-5,11-13H2,1-2H3,(H,28,35)(H,33,34)/t15?,18-/m0/s1.
What are the key properties of (3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
(3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 515.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[5-[[(2,5-difluorophenyl)methoxycarbonylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).