2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C32H38F3N7O — CID 164869311

IUPAC2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(NCC3CC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C32H38F3N7O/c1-30(7-3-8-30)37-17-21-11-23-24(25(12-21)32(33,34)35)18-42(29(23)43)27-14-22(13-26(39-27)36-16-20-5-6-20)31(9-4-10-31)15-28-40-38-19-41(28)2/h11-14,19-20,37H,3-10,15-18H2,1-2H3,(H,36,39)
InChIKeyICXMGSJFQARPDG-UHFFFAOYSA-N
MW593.70 g/mol
LogP5.91
Rot. Bonds10

About 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869311) has the molecular formula C32H38F3N7O and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869311
Molecular FormulaC32H38F3N7O
Molecular Weight593.70 g/mol
Exact Mass593.31
IUPAC Name2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(NCC3CC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C32H38F3N7O/c1-30(7-3-8-30)37-17-21-11-23-24(25(12-21)32(33,34)35)18-42(29(23)43)27-14-22(13-26(39-27)36-16-20-5-6-20)31(9-4-10-31)15-28-40-38-19-41(28)2/h11-14,19-20,37H,3-10,15-18H2,1-2H3,(H,36,39)
InChIKeyICXMGSJFQARPDG-UHFFFAOYSA-N
XLogP5.91
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869311) is 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cc(NCC3CC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1.
What is the InChIKey of 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ICXMGSJFQARPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N7O/c1-30(7-3-8-30)37-17-21-11-23-24(25(12-21)32(33,34)35)18-42(29(23)43)27-14-22(13-26(39-27)36-16-20-5-6-20)31(9-4-10-31)15-28-40-38-19-41(28)2/h11-14,19-20,37H,3-10,15-18H2,1-2H3,(H,36,39).
What are the key properties of 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 593.70 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).