6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C27H23F3N4O2 — CID 10228326

IUPAC6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN)cc2)CC3)cc1
InChIInChI=1S/C27H23F3N4O2/c1-36-21-12-10-20(11-13-21)34-24-23(25(32-34)27(28,29)30)14-15-33(26(24)35)19-8-6-17(7-9-19)22-5-3-2-4-18(22)16-31/h2-13H,14-16,31H2,1H3
InChIKeySHFOVXSMACSMKQ-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.23
Rot. Bonds5

About 6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 10228326) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID10228326
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN)cc2)CC3)cc1
InChIInChI=1S/C27H23F3N4O2/c1-36-21-12-10-20(11-13-21)34-24-23(25(32-34)27(28,29)30)14-15-33(26(24)35)19-8-6-17(7-9-19)22-5-3-2-4-18(22)16-31/h2-13H,14-16,31H2,1H3
InChIKeySHFOVXSMACSMKQ-UHFFFAOYSA-N
XLogP5.23
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The IUPAC name of 6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 10228326) is 6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for 6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The canonical SMILES for 6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN)cc2)CC3)cc1.
What is the InChIKey of 6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is SHFOVXSMACSMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-36-21-12-10-20(11-13-21)34-24-23(25(32-34)27(28,29)30)14-15-33(26(24)35)19-8-6-17(7-9-19)22-5-3-2-4-18(22)16-31/h2-13H,14-16,31H2,1H3.
What are the key properties of 6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 492.50 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 10228326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).