2-[6-[2-(1H-indol-3-yl)ethylamino]-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

C38H41F3N8O — CID 164868885

IUPAC2-[6-[2-(1H-indol-3-yl)ethylamino]-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(NCCc3c[nH]c4ccccc34)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C38H41F3N8O/c1-36(10-5-11-36)44-20-24-15-28-29(30(16-24)38(39,40)41)22-49(35(28)50)33-18-26(37(12-6-13-37)19-34-47-45-23-48(34)2)17-32(46-33)42-14-9-25-21-43-31-8-4-3-7-27(25)31/h3-4,7-8,15-18,21,23,43-44H,5-6,9-14,19-20,22H2,1-2H3,(H,42,46)
InChIKeyLWOLLUCRFPAQNP-UHFFFAOYSA-N
MW682.80 g/mol
LogP7.22
Rot. Bonds11

About 2-[6-[2-(1H-indol-3-yl)ethylamino]-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-(1H-indol-3-yl)ethylamino]-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 164868885) has the molecular formula C38H41F3N8O and a molecular weight of 682.80 g/mol. Its IUPAC name is 2-[6-[2-(1H-indol-3-yl)ethylamino]-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-(1H-indol-3-yl)ethylamino]-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 CID164868885
Molecular FormulaC38H41F3N8O
Molecular Weight682.80 g/mol
Exact Mass682.34
IUPAC Name2-[6-[2-(1H-indol-3-yl)ethylamino]-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(NCCc3c[nH]c4ccccc34)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C38H41F3N8O/c1-36(10-5-11-36)44-20-24-15-28-29(30(16-24)38(39,40)41)22-49(35(28)50)33-18-26(37(12-6-13-37)19-34-47-45-23-48(34)2)17-32(46-33)42-14-9-25-21-43-31-8-4-3-7-27(25)31/h3-4,7-8,15-18,21,23,43-44H,5-6,9-14,19-20,22H2,1-2H3,(H,42,46)
InChIKeyLWOLLUCRFPAQNP-UHFFFAOYSA-N
XLogP7.22
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[6-[2-(1H-indol-3-yl)ethylamino]-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-(1H-indol-3-yl)ethylamino]-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-(1H-indol-3-yl)ethylamino]-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 164868885) is 2-[6-[2-(1H-indol-3-yl)ethylamino]-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-(1H-indol-3-yl)ethylamino]-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-(1H-indol-3-yl)ethylamino]-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(NCCc3c[nH]c4ccccc34)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1.
What is the InChIKey of 2-[6-[2-(1H-indol-3-yl)ethylamino]-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 LWOLLUCRFPAQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N8O/c1-36(10-5-11-36)44-20-24-15-28-29(30(16-24)38(39,40)41)22-49(35(28)50)33-18-26(37(12-6-13-37)19-34-47-45-23-48(34)2)17-32(46-33)42-14-9-25-21-43-31-8-4-3-7-27(25)31/h3-4,7-8,15-18,21,23,43-44H,5-6,9-14,19-20,22H2,1-2H3,(H,42,46).
What are the key properties of 2-[6-[2-(1H-indol-3-yl)ethylamino]-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-(1H-indol-3-yl)ethylamino]-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 682.80 g/mol, XLogP of 7.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(1H-indol-3-yl)ethylamino]-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 164868885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).