1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile

C24H23F3N6O — CID 58547573

IUPAC1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile
SMILESCc1cc2cccc(OC(F)(F)F)c2nc1N1CC(c2nccnc2N2CCC(C#N)CC2)C1
InChIInChI=1S/C24H23F3N6O/c1-15-11-17-3-2-4-19(34-24(25,26)27)20(17)31-22(15)33-13-18(14-33)21-23(30-8-7-29-21)32-9-5-16(12-28)6-10-32/h2-4,7-8,11,16,18H,5-6,9-10,13-14H2,1H3
InChIKeyDQTBUDCHNIISRW-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.58
Rot. Bonds4

About 1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile

1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile (PubChem CID 58547573) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile
PubChem CID58547573
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile
SMILESCc1cc2cccc(OC(F)(F)F)c2nc1N1CC(c2nccnc2N2CCC(C#N)CC2)C1
InChIInChI=1S/C24H23F3N6O/c1-15-11-17-3-2-4-19(34-24(25,26)27)20(17)31-22(15)33-13-18(14-33)21-23(30-8-7-29-21)32-9-5-16(12-28)6-10-32/h2-4,7-8,11,16,18H,5-6,9-10,13-14H2,1H3
InChIKeyDQTBUDCHNIISRW-UHFFFAOYSA-N
XLogP4.58
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile (CID 58547573) is 1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile is Cc1cc2cccc(OC(F)(F)F)c2nc1N1CC(c2nccnc2N2CCC(C#N)CC2)C1.
What is the InChIKey of 1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile?
The InChIKey is DQTBUDCHNIISRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-15-11-17-3-2-4-19(34-24(25,26)27)20(17)31-22(15)33-13-18(14-33)21-23(30-8-7-29-21)32-9-5-16(12-28)6-10-32/h2-4,7-8,11,16,18H,5-6,9-10,13-14H2,1H3.
What are the key properties of 1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile?
1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile has a molecular weight of 468.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[3-methyl-8-(trifluoromethoxy)quinolin-2-yl]azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 58547573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).