8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

C24H23F3N6O — CID 137175122

IUPAC8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIInChI=1S/C24H23F3N6O/c25-24(26,27)19-3-1-2-18(12-19)17-6-10-32(11-7-17)9-5-16-13-31-33(14-16)22-21-20(4-8-28-22)23(34)30-15-29-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,29,30,34)
InChIKeyZBLHURFMYIWFIY-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.94
Rot. Bonds5

About 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137175122) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137175122
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIInChI=1S/C24H23F3N6O/c25-24(26,27)19-3-1-2-18(12-19)17-6-10-32(11-7-17)9-5-16-13-31-33(14-16)22-21-20(4-8-28-22)23(34)30-15-29-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,29,30,34)
InChIKeyZBLHURFMYIWFIY-UHFFFAOYSA-N
XLogP3.94
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137175122) is 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(C(F)(F)F)c5)CC4)cn3)nccc12.
What is the InChIKey of 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZBLHURFMYIWFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c25-24(26,27)19-3-1-2-18(12-19)17-6-10-32(11-7-17)9-5-16-13-31-33(14-16)22-21-20(4-8-28-22)23(34)30-15-29-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,29,30,34).
What are the key properties of 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 468.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137175122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).