2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C30H31F3N8O2 — CID 165410657

IUPAC2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCC4(O)CCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C30H31F3N8O2/c1-39-16-35-38-27(39)21-13-36-40(2)26(21)19-10-24(18-4-5-18)37-25(11-19)41-14-22-20(28(41)42)8-17(9-23(22)30(31,32)33)12-34-15-29(43)6-3-7-29/h8-11,13,16,18,34,43H,3-7,12,14-15H2,1-2H3
InChIKeyYJMXUNBAHQVBDP-UHFFFAOYSA-N
MW592.63 g/mol
LogP4.34
Rot. Bonds8

About 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410657) has the molecular formula C30H31F3N8O2 and a molecular weight of 592.63 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165410657
Molecular FormulaC30H31F3N8O2
Molecular Weight592.63 g/mol
Exact Mass592.25
IUPAC Name2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCC4(O)CCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C30H31F3N8O2/c1-39-16-35-38-27(39)21-13-36-40(2)26(21)19-10-24(18-4-5-18)37-25(11-19)41-14-22-20(28(41)42)8-17(9-23(22)30(31,32)33)12-34-15-29(43)6-3-7-29/h8-11,13,16,18,34,43H,3-7,12,14-15H2,1-2H3
InChIKeyYJMXUNBAHQVBDP-UHFFFAOYSA-N
XLogP4.34
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-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
5-[2-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 154700581
4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176105
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-N-[(3R)-5-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383718
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383776
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-N-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383816
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-yl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155384081
2-amino-N-cyclopropyl-5-[7-cyclopropyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155384208
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-N-[(1R,3R)-3-hydroxycyclopentyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155735594
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 76903330
2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-phenylimidazo[1,2-a]pyridin-8-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609281
US10988478, Example 487
CID 129284389

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410657) is 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1cnn(C)c1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCC4(O)CCC4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YJMXUNBAHQVBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O2/c1-39-16-35-38-27(39)21-13-36-40(2)26(21)19-10-24(18-4-5-18)37-25(11-19)41-14-22-20(28(41)42)8-17(9-23(22)30(31,32)33)12-34-15-29(43)6-3-7-29/h8-11,13,16,18,34,43H,3-7,12,14-15H2,1-2H3.
What are the key properties of 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 592.63 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).