4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C33H29F4N7O — CID 177383257

IUPAC4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCC4(F)CCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C33H29F4N7O/c1-43-18-40-42-30(43)24-9-19(14-38)3-6-23(24)22-12-28(21-4-5-21)41-29(13-22)44-16-26-25(31(44)45)10-20(11-27(26)33(35,36)37)15-39-17-32(34)7-2-8-32/h3,6,9-13,18,21,39H,2,4-5,7-8,15-17H2,1H3
InChIKeySBOJRGLZMSPLHD-UHFFFAOYSA-N
MW615.64 g/mol
LogP6.45
Rot. Bonds8

About 4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 177383257) has the molecular formula C33H29F4N7O and a molecular weight of 615.64 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID177383257
Molecular FormulaC33H29F4N7O
Molecular Weight615.64 g/mol
Exact Mass615.24
IUPAC Name4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCC4(F)CCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C33H29F4N7O/c1-43-18-40-42-30(43)24-9-19(14-38)3-6-23(24)22-12-28(21-4-5-21)41-29(13-22)44-16-26-25(31(44)45)10-20(11-27(26)33(35,36)37)15-39-17-32(34)7-2-8-32/h3,6,9-13,18,21,39H,2,4-5,7-8,15-17H2,1H3
InChIKeySBOJRGLZMSPLHD-UHFFFAOYSA-N
XLogP6.45
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 177383257) is 4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCC4(F)CCC4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is SBOJRGLZMSPLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N7O/c1-43-18-40-42-30(43)24-9-19(14-38)3-6-23(24)22-12-28(21-4-5-21)41-29(13-22)44-16-26-25(31(44)45)10-20(11-27(26)33(35,36)37)15-39-17-32(34)7-2-8-32/h3,6,9-13,18,21,39H,2,4-5,7-8,15-17H2,1H3.
What are the key properties of 4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 615.64 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 177383257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).