2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid

C25H28F3N5O3 — CID 71110423

IUPAC2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5ncc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C25H28F3N5O3/c26-25(27,28)17-12-20-24(30-14-17)32-23(31-20)16-3-6-21(29-13-16)33-9-7-19(8-10-33)36-18-4-1-15(2-5-18)11-22(34)35/h3,6,12-15,18-19H,1-2,4-5,7-11H2,(H,34,35)(H,30,31,32)
InChIKeyXLUMZSYLTYVSAH-UHFFFAOYSA-N
MW503.53 g/mol
LogP5.06
Rot. Bonds6

About 2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid

2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (PubChem CID 71110423) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
PubChem CID71110423
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5ncc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C25H28F3N5O3/c26-25(27,28)17-12-20-24(30-14-17)32-23(31-20)16-3-6-21(29-13-16)33-9-7-19(8-10-33)36-18-4-1-15(2-5-18)11-22(34)35/h3,6,12-15,18-19H,1-2,4-5,7-11H2,(H,34,35)(H,30,31,32)
InChIKeyXLUMZSYLTYVSAH-UHFFFAOYSA-N
XLogP5.06
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (CID 71110423) is 2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5ncc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1.
What is the InChIKey of 2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The InChIKey is XLUMZSYLTYVSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c26-25(27,28)17-12-20-24(30-14-17)32-23(31-20)16-3-6-21(29-13-16)33-9-7-19(8-10-33)36-18-4-1-15(2-5-18)11-22(34)35/h3,6,12-15,18-19H,1-2,4-5,7-11H2,(H,34,35)(H,30,31,32).
What are the key properties of 2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid has a molecular weight of 503.53 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 71110423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).