2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid

C25H22F2N6O3 — CID 71611736

IUPAC2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ncc(-c3ccc(-c4n[nH]c(-c5ccc(F)c(F)c5)n4)cn3)cn2)CC1
InChIInChI=1S/C25H22F2N6O3/c26-19-7-3-15(10-20(19)27)23-31-24(33-32-23)16-4-8-21(28-11-16)17-12-29-25(30-13-17)36-18-5-1-14(2-6-18)9-22(34)35/h3-4,7-8,10-14,18H,1-2,5-6,9H2,(H,34,35)(H,31,32,33)
InChIKeyIHJIDKSZLJPPHB-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.68
Rot. Bonds7

About 2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid

2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid (PubChem CID 71611736) has the molecular formula C25H22F2N6O3 and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
PubChem CID71611736
Molecular FormulaC25H22F2N6O3
Molecular Weight492.49 g/mol
Exact Mass492.17
IUPAC Name2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ncc(-c3ccc(-c4n[nH]c(-c5ccc(F)c(F)c5)n4)cn3)cn2)CC1
InChIInChI=1S/C25H22F2N6O3/c26-19-7-3-15(10-20(19)27)23-31-24(33-32-23)16-4-8-21(28-11-16)17-12-29-25(30-13-17)36-18-5-1-14(2-6-18)9-22(34)35/h3-4,7-8,10-14,18H,1-2,5-6,9H2,(H,34,35)(H,31,32,33)
InChIKeyIHJIDKSZLJPPHB-UHFFFAOYSA-N
XLogP4.68
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Piperidinyl triazole derivative 3
CID 54597250
Azole derivative 7
CID 71585251
2-[4-[4-[7-Amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid
CID 25123785
3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid
CID 67991716
4-[7-Amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 68071956
4-[7-Amino-6-bromo-3-[6-(3,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 68073227
4-[7-Amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 68073231
4-[7-Amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 70214224
2-[4-[1-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71610508
2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71610651
2-[4-[1-[5-[5-[6-(trifluoromethyl)pyridin-3-yl]-1H-1,2,4-triazol-3-yl]pyridin-2-yl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71610910
2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]pyridin-2-yl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71610912

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid (CID 71611736) is 2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(Oc2ncc(-c3ccc(-c4n[nH]c(-c5ccc(F)c(F)c5)n4)cn3)cn2)CC1.
What is the InChIKey of 2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The InChIKey is IHJIDKSZLJPPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O3/c26-19-7-3-15(10-20(19)27)23-31-24(33-32-23)16-4-8-21(28-11-16)17-12-29-25(30-13-17)36-18-5-1-14(2-6-18)9-22(34)35/h3-4,7-8,10-14,18H,1-2,5-6,9H2,(H,34,35)(H,31,32,33).
What are the key properties of 2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid has a molecular weight of 492.49 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 71611736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).