ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate

C26H30F3N5O3 — CID 71077863

IUPACethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC2CCN(c3ccc(-c4nc5nc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C26H30F3N5O3/c1-2-36-25(35)16-3-6-18(7-4-16)37-19-11-13-34(14-12-19)22-10-5-17(15-30-22)23-31-20-8-9-21(26(27,28)29)32-24(20)33-23/h5,8-10,15-16,18-19H,2-4,6-7,11-14H2,1H3,(H,31,32,33)
InChIKeyURDXYAZJLUMKET-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.15
Rot. Bonds6

About ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate

ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate (PubChem CID 71077863) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate
PubChem CID71077863
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Nameethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC2CCN(c3ccc(-c4nc5nc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C26H30F3N5O3/c1-2-36-25(35)16-3-6-18(7-4-16)37-19-11-13-34(14-12-19)22-10-5-17(15-30-22)23-31-20-8-9-21(26(27,28)29)32-24(20)33-23/h5,8-10,15-16,18-19H,2-4,6-7,11-14H2,1H3,(H,31,32,33)
InChIKeyURDXYAZJLUMKET-UHFFFAOYSA-N
XLogP5.15
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate (CID 71077863) is ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC2CCN(c3ccc(-c4nc5nc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate?
The InChIKey is URDXYAZJLUMKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-2-36-25(35)16-3-6-18(7-4-16)37-19-11-13-34(14-12-19)22-10-5-17(15-30-22)23-31-20-8-9-21(26(27,28)29)32-24(20)33-23/h5,8-10,15-16,18-19H,2-4,6-7,11-14H2,1H3,(H,31,32,33).
What are the key properties of ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate?
ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate has a molecular weight of 517.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[5-[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 71077863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).