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XWCLMDCPZBMSBY-UHFFFAOYSA-N

C28H25F3N4O2 — CID 10118144

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(4-methoxyphenyl)-6-[4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCNCc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1
InChIInChI=1S/C28H25F3N4O2/c1-32-17-19-5-3-4-6-23(19)18-7-9-20(10-8-18)34-16-15-24-25(27(34)36)35(33-26(24)28(29,30)31)21-11-13-22(37-2)14-12-21/h3-14,32H,15-17H2,1-2H3
InChIKeyXWCLMDCPZBMSBY-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.49
Rot. Bonds6

About XWCLMDCPZBMSBY-UHFFFAOYSA-N

XWCLMDCPZBMSBY-UHFFFAOYSA-N (PubChem CID 10118144) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6-[4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound NameXWCLMDCPZBMSBY-UHFFFAOYSA-N
PubChem CID10118144
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC Name1-(4-methoxyphenyl)-6-[4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCNCc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1
InChIInChI=1S/C28H25F3N4O2/c1-32-17-19-5-3-4-6-23(19)18-7-9-20(10-8-18)34-16-15-24-25(27(34)36)35(33-26(24)28(29,30)31)21-11-13-22(37-2)14-12-21/h3-14,32H,15-17H2,1-2H3
InChIKeyXWCLMDCPZBMSBY-UHFFFAOYSA-N
XLogP5.49
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of XWCLMDCPZBMSBY-UHFFFAOYSA-N?
The IUPAC name of XWCLMDCPZBMSBY-UHFFFAOYSA-N (CID 10118144) is 1-(4-methoxyphenyl)-6-[4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for XWCLMDCPZBMSBY-UHFFFAOYSA-N?
The canonical SMILES for XWCLMDCPZBMSBY-UHFFFAOYSA-N is CNCc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1.
What is the InChIKey of XWCLMDCPZBMSBY-UHFFFAOYSA-N?
The InChIKey is XWCLMDCPZBMSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-32-17-19-5-3-4-6-23(19)18-7-9-20(10-8-18)34-16-15-24-25(27(34)36)35(33-26(24)28(29,30)31)21-11-13-22(37-2)14-12-21/h3-14,32H,15-17H2,1-2H3.
What are the key properties of XWCLMDCPZBMSBY-UHFFFAOYSA-N?
XWCLMDCPZBMSBY-UHFFFAOYSA-N has a molecular weight of 506.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for XWCLMDCPZBMSBY-UHFFFAOYSA-N is sourced from PubChem (CID 10118144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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