4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C37H31F6N5O3 — CID 162613135

IUPAC4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(CC2CCN(Cc3ccc(-c4nc(C(F)(F)F)ccc4CO)cc3)C2=O)cc(C(F)(F)F)nc1-c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C37H31F6N5O3/c38-36(39,40)30-12-11-27(21-49)33(45-30)24-7-3-23(4-8-24)20-48-15-13-26(35(48)51)16-28-17-31(37(41,42)43)46-34(29(28)18-44)25-9-5-22(6-10-25)19-47-14-1-2-32(47)50/h3-12,17,26,49H,1-2,13-16,19-21H2
InChIKeyCCYIHSZAAWZZQV-UHFFFAOYSA-N
MW707.68 g/mol
LogP6.93
Rot. Bonds9

About 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 162613135) has the molecular formula C37H31F6N5O3 and a molecular weight of 707.68 g/mol. Its IUPAC name is 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID162613135
Molecular FormulaC37H31F6N5O3
Molecular Weight707.68 g/mol
Exact Mass707.23
IUPAC Name4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(CC2CCN(Cc3ccc(-c4nc(C(F)(F)F)ccc4CO)cc3)C2=O)cc(C(F)(F)F)nc1-c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C37H31F6N5O3/c38-36(39,40)30-12-11-27(21-49)33(45-30)24-7-3-23(4-8-24)20-48-15-13-26(35(48)51)16-28-17-31(37(41,42)43)46-34(29(28)18-44)25-9-5-22(6-10-25)19-47-14-1-2-32(47)50/h3-12,17,26,49H,1-2,13-16,19-21H2
InChIKeyCCYIHSZAAWZZQV-UHFFFAOYSA-N
XLogP6.93
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.68
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 162613135) is 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(CC2CCN(Cc3ccc(-c4nc(C(F)(F)F)ccc4CO)cc3)C2=O)cc(C(F)(F)F)nc1-c1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CCYIHSZAAWZZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F6N5O3/c38-36(39,40)30-12-11-27(21-49)33(45-30)24-7-3-23(4-8-24)20-48-15-13-26(35(48)51)16-28-17-31(37(41,42)43)46-34(29(28)18-44)25-9-5-22(6-10-25)19-47-14-1-2-32(47)50/h3-12,17,26,49H,1-2,13-16,19-21H2.
What are the key properties of 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 707.68 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 162613135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).