2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C33H32F4N6O2 — CID 165411384

IUPAC2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1CCC[C@H]1COCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(F)cc3-c3nncn3C)cc(C3CC3)n1)C2=O
InChIInChI=1S/C33H32F4N6O2/c1-41-9-3-4-23(41)17-45-16-19-10-26-27(28(11-19)33(35,36)37)15-43(32(26)44)30-13-21(12-29(39-30)20-5-6-20)24-8-7-22(34)14-25(24)31-40-38-18-42(31)2/h7-8,10-14,18,20,23H,3-6,9,15-17H2,1-2H3/t23-/m0/s1
InChIKeyPZVAFVGYYXTCDC-QHCPKHFHSA-N
MW620.65 g/mol
LogP6.35
Rot. Bonds8

About 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411384) has the molecular formula C33H32F4N6O2 and a molecular weight of 620.65 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165411384
Molecular FormulaC33H32F4N6O2
Molecular Weight620.65 g/mol
Exact Mass620.25
IUPAC Name2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1CCC[C@H]1COCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(F)cc3-c3nncn3C)cc(C3CC3)n1)C2=O
InChIInChI=1S/C33H32F4N6O2/c1-41-9-3-4-23(41)17-45-16-19-10-26-27(28(11-19)33(35,36)37)15-43(32(26)44)30-13-21(12-29(39-30)20-5-6-20)24-8-7-22(34)14-25(24)31-40-38-18-42(31)2/h7-8,10-14,18,20,23H,3-6,9,15-17H2,1-2H3/t23-/m0/s1
InChIKeyPZVAFVGYYXTCDC-QHCPKHFHSA-N
XLogP6.35
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 174188906
4-[2-cyclopropyl-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165410801
4-[2-cyclopropyl-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165411190
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one
CID 165411412
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one
CID 165410638
tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate
CID 165411421
4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen
CID 165410899
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane
CID 165410890
3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one
CID 171102168
4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165410735
4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 174188873
4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515524

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411384) is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CN1CCC[C@H]1COCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(F)cc3-c3nncn3C)cc(C3CC3)n1)C2=O.
What is the InChIKey of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is PZVAFVGYYXTCDC-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H32F4N6O2/c1-41-9-3-4-23(41)17-45-16-19-10-26-27(28(11-19)33(35,36)37)15-43(32(26)44)30-13-21(12-29(39-30)20-5-6-20)24-8-7-22(34)14-25(24)31-40-38-18-42(31)2/h7-8,10-14,18,20,23H,3-6,9,15-17H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 620.65 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).