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

C35H37F3N6O2 — CID 164869006

IUPAC6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-phenylmethoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(OCc3ccccc3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C35H37F3N6O2/c1-33(10-6-11-33)39-19-24-14-26-27(28(15-24)35(36,37)38)20-44(32(26)45)29-16-25(17-31(41-29)46-21-23-8-4-3-5-9-23)34(12-7-13-34)18-30-42-40-22-43(30)2/h3-5,8-9,14-17,22,39H,6-7,10-13,18-21H2,1-2H3
InChIKeyDWCVCNVJYDPPLY-UHFFFAOYSA-N
MW630.72 g/mol
LogP6.66
Rot. Bonds10

About 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-phenylmethoxy-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-phenylmethoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869006) has the molecular formula C35H37F3N6O2 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-phenylmethoxy-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-phenylmethoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869006
Molecular FormulaC35H37F3N6O2
Molecular Weight630.72 g/mol
Exact Mass630.29
IUPAC Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-phenylmethoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(OCc3ccccc3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C35H37F3N6O2/c1-33(10-6-11-33)39-19-24-14-26-27(28(15-24)35(36,37)38)20-44(32(26)45)29-16-25(17-31(41-29)46-21-23-8-4-3-5-9-23)34(12-7-13-34)18-30-42-40-22-43(30)2/h3-5,8-9,14-17,22,39H,6-7,10-13,18-21H2,1-2H3
InChIKeyDWCVCNVJYDPPLY-UHFFFAOYSA-N
XLogP6.66
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869006) is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cc(OCc3ccccc3)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-phenylmethoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is DWCVCNVJYDPPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O2/c1-33(10-6-11-33)39-19-24-14-26-27(28(15-24)35(36,37)38)20-44(32(26)45)29-16-25(17-31(41-29)46-21-23-8-4-3-5-9-23)34(12-7-13-34)18-30-42-40-22-43(30)2/h3-5,8-9,14-17,22,39H,6-7,10-13,18-21H2,1-2H3.
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-phenylmethoxy-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-phenylmethoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 630.72 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylmethoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).