2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C24H25F3N6O2 — CID 166628764

IUPAC2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(NC2CCC2O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H25F3N6O2/c1-13(8-22-31-28-12-32(22)2)14-9-20(29-18-6-7-19(18)34)30-21(10-14)33-11-16-15(23(33)35)4-3-5-17(16)24(25,26)27/h3-5,9-10,12-13,18-19,34H,6-8,11H2,1-2H3,(H,29,30)/t13-,18?,19?/m1/s1
InChIKeyNPBFZJJOWJNAPE-XYJCDUHRSA-N
MW486.50 g/mol
LogP3.67
Rot. Bonds6

About 2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 166628764) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID166628764
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(NC2CCC2O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H25F3N6O2/c1-13(8-22-31-28-12-32(22)2)14-9-20(29-18-6-7-19(18)34)30-21(10-14)33-11-16-15(23(33)35)4-3-5-17(16)24(25,26)27/h3-5,9-10,12-13,18-19,34H,6-8,11H2,1-2H3,(H,29,30)/t13-,18?,19?/m1/s1
InChIKeyNPBFZJJOWJNAPE-XYJCDUHRSA-N
XLogP3.67
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155384028
4-[5-(cyclopentylamino)-7-[(3-hydroxycyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176157
Cbl-b-IN-9
CID 167404364
2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190659
2-[6-[4-[(2S)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134137951
2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134144068
2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134145185
2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134155797
2-amino-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]-5-[7-cyclopropyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168275857
WO2018148626, Example 291
CID 166595616
WO2018148626, Example 290
CID 166596012
2-[6-(1-methylcyclopropyl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349576

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 166628764) is 2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cc(NC2CCC2O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is NPBFZJJOWJNAPE-XYJCDUHRSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-13(8-22-31-28-12-32(22)2)14-9-20(29-18-6-7-19(18)34)30-21(10-14)33-11-16-15(23(33)35)4-3-5-17(16)24(25,26)27/h3-5,9-10,12-13,18-19,34H,6-8,11H2,1-2H3,(H,29,30)/t13-,18?,19?/m1/s1.
What are the key properties of 2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 486.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 166628764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).