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

C34H37F3N8O — CID 164868895

IUPAC6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(NCc3ccncc3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C34H37F3N8O/c1-32(7-3-8-32)40-19-23-13-25-26(27(14-23)34(35,36)37)20-45(31(25)46)29-16-24(15-28(42-29)39-18-22-5-11-38-12-6-22)33(9-4-10-33)17-30-43-41-21-44(30)2/h5-6,11-16,21,40H,3-4,7-10,17-20H2,1-2H3,(H,39,42)
InChIKeyCQUKYTFUOIXHQR-UHFFFAOYSA-N
MW630.72 g/mol
LogP6.09
Rot. Bonds10

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

6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164868895) has the molecular formula C34H37F3N8O and a molecular weight of 630.72 g/mol. Its IUPAC name is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164868895
Molecular FormulaC34H37F3N8O
Molecular Weight630.72 g/mol
Exact Mass630.30
IUPAC Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(NCc3ccncc3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C34H37F3N8O/c1-32(7-3-8-32)40-19-23-13-25-26(27(14-23)34(35,36)37)20-45(31(25)46)29-16-24(15-28(42-29)39-18-22-5-11-38-12-6-22)33(9-4-10-33)17-30-43-41-21-44(30)2/h5-6,11-16,21,40H,3-4,7-10,17-20H2,1-2H3,(H,39,42)
InChIKeyCQUKYTFUOIXHQR-UHFFFAOYSA-N
XLogP6.09
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164868895) is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cc(NCc3ccncc3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1.
What is the InChIKey of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is CQUKYTFUOIXHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8O/c1-32(7-3-8-32)40-19-23-13-25-26(27(14-23)34(35,36)37)20-45(31(25)46)29-16-24(15-28(42-29)39-18-22-5-11-38-12-6-22)33(9-4-10-33)17-30-43-41-21-44(30)2/h5-6,11-16,21,40H,3-4,7-10,17-20H2,1-2H3,(H,39,42).
What are the key properties of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 630.72 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(pyridin-4-ylmethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164868895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).