5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

C25H24F6N4O3 — CID 118862836

IUPAC5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
SMILESCN1N=C2CCN(C(=O)C(N)COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C25H24F6N4O3/c1-34-22(37)23(12-15-5-3-2-4-6-15)14-35(8-7-20(23)33-34)21(36)19(32)13-38-18-10-16(24(26,27)28)9-17(11-18)25(29,30)31/h2-6,9-11,19H,7-8,12-14,32H2,1H3
InChIKeyNCKQWHUEQIVOGW-UHFFFAOYSA-N
MW542.48 g/mol
LogP3.72
Rot. Bonds6

About 5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (PubChem CID 118862836) has the molecular formula C25H24F6N4O3 and a molecular weight of 542.48 g/mol. Its IUPAC name is 5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
PubChem CID118862836
Molecular FormulaC25H24F6N4O3
Molecular Weight542.48 g/mol
Exact Mass542.18
IUPAC Name5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
SMILESCN1N=C2CCN(C(=O)C(N)COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C25H24F6N4O3/c1-34-22(37)23(12-15-5-3-2-4-6-15)14-35(8-7-20(23)33-34)21(36)19(32)13-38-18-10-16(24(26,27)28)9-17(11-18)25(29,30)31/h2-6,9-11,19H,7-8,12-14,32H2,1H3
InChIKeyNCKQWHUEQIVOGW-UHFFFAOYSA-N
XLogP3.72
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (CID 118862836) is 5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is CN1N=C2CCN(C(=O)C(N)COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2(Cc2ccccc2)C1=O.
What is the InChIKey of 5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
The InChIKey is NCKQWHUEQIVOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4O3/c1-34-22(37)23(12-15-5-3-2-4-6-15)14-35(8-7-20(23)33-34)21(36)19(32)13-38-18-10-16(24(26,27)28)9-17(11-18)25(29,30)31/h2-6,9-11,19H,7-8,12-14,32H2,1H3.
What are the key properties of 5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one has a molecular weight of 542.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-[3,5-bis(trifluoromethyl)phenoxy]propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 118862836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).