1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride

C22H17ClF3N3O2 — CID 86721503

IUPAC1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccc2c3c(oc2c1)CCNC3
InChIInChI=1S/C22H16F3N3O2.ClH/c23-22(24,25)20-4-1-14(11-27-20)13-6-8-28(21(29)9-13)15-2-3-16-17-12-26-7-5-18(17)30-19(16)10-15;/h1-4,6,8-11,26H,5,7,12H2;1H
InChIKeyHNJCGOFIJSDQPL-UHFFFAOYSA-N
MW447.84 g/mol
LogP4.73
Rot. Bonds2

About 1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride

1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride (PubChem CID 86721503) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride
PubChem CID86721503
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Name1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccc2c3c(oc2c1)CCNC3
InChIInChI=1S/C22H16F3N3O2.ClH/c23-22(24,25)20-4-1-14(11-27-20)13-6-8-28(21(29)9-13)15-2-3-16-17-12-26-7-5-18(17)30-19(16)10-15;/h1-4,6,8-11,26H,5,7,12H2;1H
InChIKeyHNJCGOFIJSDQPL-UHFFFAOYSA-N
XLogP4.73
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride?
The IUPAC name of 1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride (CID 86721503) is 1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride is Cl.O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccc2c3c(oc2c1)CCNC3.
What is the InChIKey of 1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride?
The InChIKey is HNJCGOFIJSDQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2.ClH/c23-22(24,25)20-4-1-14(11-27-20)13-6-8-28(21(29)9-13)15-2-3-16-17-12-26-7-5-18(17)30-19(16)10-15;/h1-4,6,8-11,26H,5,7,12H2;1H.
What are the key properties of 1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride?
1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride has a molecular weight of 447.84 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-7-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 86721503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).