2-[6-[(2,2-difluoro-3-hydroxypropyl)amino]-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

C31H36F5N7O2 — CID 164868901

IUPAC2-[6-[(2,2-difluoro-3-hydroxypropyl)amino]-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(NCC(F)(F)CO)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C31H36F5N7O2/c1-28(5-3-6-28)38-14-19-9-21-22(23(10-19)31(34,35)36)15-43(27(21)45)25-12-20(11-24(40-25)37-16-30(32,33)17-44)29(7-4-8-29)13-26-41-39-18-42(26)2/h9-12,18,38,44H,3-8,13-17H2,1-2H3,(H,37,40)
InChIKeyIZMQWPWYVBHBMD-UHFFFAOYSA-N
MW633.67 g/mol
LogP5.13
Rot. Bonds11

About 2-[6-[(2,2-difluoro-3-hydroxypropyl)amino]-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-[(2,2-difluoro-3-hydroxypropyl)amino]-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 164868901) has the molecular formula C31H36F5N7O2 and a molecular weight of 633.67 g/mol. Its IUPAC name is 2-[6-[(2,2-difluoro-3-hydroxypropyl)amino]-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-[(2,2-difluoro-3-hydroxypropyl)amino]-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 CID164868901
Molecular FormulaC31H36F5N7O2
Molecular Weight633.67 g/mol
Exact Mass633.29
IUPAC Name2-[6-[(2,2-difluoro-3-hydroxypropyl)amino]-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(NCC(F)(F)CO)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C31H36F5N7O2/c1-28(5-3-6-28)38-14-19-9-21-22(23(10-19)31(34,35)36)15-43(27(21)45)25-12-20(11-24(40-25)37-16-30(32,33)17-44)29(7-4-8-29)13-26-41-39-18-42(26)2/h9-12,18,38,44H,3-8,13-17H2,1-2H3,(H,37,40)
InChIKeyIZMQWPWYVBHBMD-UHFFFAOYSA-N
XLogP5.13
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.67
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[6-[(2,2-difluoro-3-hydroxypropyl)amino]-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-[(2,2-difluoro-3-hydroxypropyl)amino]-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-[(2,2-difluoro-3-hydroxypropyl)amino]-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 164868901) is 2-[6-[(2,2-difluoro-3-hydroxypropyl)amino]-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-[(2,2-difluoro-3-hydroxypropyl)amino]-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-[(2,2-difluoro-3-hydroxypropyl)amino]-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(NCC(F)(F)CO)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1.
What is the InChIKey of 2-[6-[(2,2-difluoro-3-hydroxypropyl)amino]-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 IZMQWPWYVBHBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F5N7O2/c1-28(5-3-6-28)38-14-19-9-21-22(23(10-19)31(34,35)36)15-43(27(21)45)25-12-20(11-24(40-25)37-16-30(32,33)17-44)29(7-4-8-29)13-26-41-39-18-42(26)2/h9-12,18,38,44H,3-8,13-17H2,1-2H3,(H,37,40).
What are the key properties of 2-[6-[(2,2-difluoro-3-hydroxypropyl)amino]-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-[(2,2-difluoro-3-hydroxypropyl)amino]-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 633.67 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2,2-difluoro-3-hydroxypropyl)amino]-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 164868901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).