4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen

C31H27F6N7O2 — CID 165411016

IUPAC4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCCOC(F)(F)F)cc3C(F)(F)F)C2=O)c1.[H][H]
InChIInChI=1S/C31H25F6N7O2.H2/c1-43-16-40-42-28(43)22-8-17(13-38)2-5-21(22)20-11-26(19-3-4-19)41-27(12-20)44-15-24-23(29(44)45)9-18(10-25(24)30(32,33)34)14-39-6-7-46-31(35,36)37;/h2,5,8-12,16,19,39H,3-4,6-7,14-15H2,1H3;1H
InChIKeyJAUSKNRWKRRQKB-UHFFFAOYSA-N
MW643.59 g/mol
LogP6.34
Rot. Bonds9

About 4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen

4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen (PubChem CID 165411016) has the molecular formula C31H27F6N7O2 and a molecular weight of 643.59 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen.

Molecular Properties

Compound Name4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen
PubChem CID165411016
Molecular FormulaC31H27F6N7O2
Molecular Weight643.59 g/mol
Exact Mass643.21
IUPAC Name4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCCOC(F)(F)F)cc3C(F)(F)F)C2=O)c1.[H][H]
InChIInChI=1S/C31H25F6N7O2.H2/c1-43-16-40-42-28(43)22-8-17(13-38)2-5-21(22)20-11-26(19-3-4-19)41-27(12-20)44-15-24-23(29(44)45)9-18(10-25(24)30(32,33)34)14-39-6-7-46-31(35,36)37;/h2,5,8-12,16,19,39H,3-4,6-7,14-15H2,1H3;1H
InChIKeyJAUSKNRWKRRQKB-UHFFFAOYSA-N
XLogP6.34
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen?
The IUPAC name of 4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen (CID 165411016) is 4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen.
What is the SMILES notation for 4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen?
The canonical SMILES for 4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCCOC(F)(F)F)cc3C(F)(F)F)C2=O)c1.[H][H].
What is the InChIKey of 4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen?
The InChIKey is JAUSKNRWKRRQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6N7O2.H2/c1-43-16-40-42-28(43)22-8-17(13-38)2-5-21(22)20-11-26(19-3-4-19)41-27(12-20)44-15-24-23(29(44)45)9-18(10-25(24)30(32,33)34)14-39-6-7-46-31(35,36)37;/h2,5,8-12,16,19,39H,3-4,6-7,14-15H2,1H3;1H.
What are the key properties of 4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen?
4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen has a molecular weight of 643.59 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-[3-oxo-5-[[2-(trifluoromethoxy)ethylamino]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen is sourced from PubChem (CID 165411016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).