[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione

C30H18Cl2F6N8O2 — CID 158027272

IUPAC[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione
SMILESNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C19H10ClF3N4O2.C11H8ClF3N4/c20-14-8-24-15(11-6-25-18(26-7-11)19(21,22)23)5-10(14)9-27-16(28)12-3-1-2-4-13(12)17(27)29;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15/h1-8H,9H2;1,3-5H,2,16H2
InChIKeyFGTDHQLFDNLMQM-UHFFFAOYSA-N
MW707.42 g/mol
LogP6.68
Rot. Bonds5

About [5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione

[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 158027272) has the molecular formula C30H18Cl2F6N8O2 and a molecular weight of 707.42 g/mol. Its IUPAC name is [5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID158027272
Molecular FormulaC30H18Cl2F6N8O2
Molecular Weight707.42 g/mol
Exact Mass706.08
IUPAC Name[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione
SMILESNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C19H10ClF3N4O2.C11H8ClF3N4/c20-14-8-24-15(11-6-25-18(26-7-11)19(21,22)23)5-10(14)9-27-16(28)12-3-1-2-4-13(12)17(27)29;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15/h1-8H,9H2;1,3-5H,2,16H2
InChIKeyFGTDHQLFDNLMQM-UHFFFAOYSA-N
XLogP6.68
TPSA140.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.42
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]benzamide
CID 135156203
5-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one
CID 119098930
(3-Chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119099030
[4-[[5-Chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385878
US10023557, Example 153
CID 124181891
US10023557, Example 150
CID 124181916
US10457669, Example 1003
CID 129077424
US10457669, Example 956
CID 129077435
US10457669, Example 855
CID 129077975
US10457669, Example 856
CID 129078160
US10457669, Example 1095
CID 137495681
Sdccgsbi-0662772.P001
CID 134791376

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of [5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione (CID 158027272) is [5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for [5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for [5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione is NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.
What is the InChIKey of [5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is FGTDHQLFDNLMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O2.C11H8ClF3N4/c20-14-8-24-15(11-6-25-18(26-7-11)19(21,22)23)5-10(14)9-27-16(28)12-3-1-2-4-13(12)17(27)29;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15/h1-8H,9H2;1,3-5H,2,16H2.
What are the key properties of [5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 707.42 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 158027272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).