2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid

C31H32F3N9O4 — CID 117075248

IUPAC2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCC(O)CC5)n4)cc3)n2)ccc1N1CCC(O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N9O2.C2HF3O2/c30-18-21-17-20(1-6-27(21)36-13-8-24(39)9-14-36)26-7-12-31-28(34-26)33-22-2-4-23(5-3-22)38-19-32-29(35-38)37-15-10-25(40)11-16-37;3-2(4,5)1(6)7/h1-7,12,17,19,24-25,39-40H,8-11,13-16H2,(H,31,33,34);(H,6,7)
InChIKeyAQYKDOXMXLKFNF-UHFFFAOYSA-N
MW651.65 g/mol
LogP3.90
Rot. Bonds6

About 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid

2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 117075248) has the molecular formula C31H32F3N9O4 and a molecular weight of 651.65 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID117075248
Molecular FormulaC31H32F3N9O4
Molecular Weight651.65 g/mol
Exact Mass651.25
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCC(O)CC5)n4)cc3)n2)ccc1N1CCC(O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N9O2.C2HF3O2/c30-18-21-17-20(1-6-27(21)36-13-8-24(39)9-14-36)26-7-12-31-28(34-26)33-22-2-4-23(5-3-22)38-19-32-29(35-38)37-15-10-25(40)11-16-37;3-2(4,5)1(6)7/h1-7,12,17,19,24-25,39-40H,8-11,13-16H2,(H,31,33,34);(H,6,7)
InChIKeyAQYKDOXMXLKFNF-UHFFFAOYSA-N
XLogP3.90
TPSA176.55 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.65
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 117075248) is 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCC(O)CC5)n4)cc3)n2)ccc1N1CCC(O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is AQYKDOXMXLKFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O2.C2HF3O2/c30-18-21-17-20(1-6-27(21)36-13-8-24(39)9-14-36)26-7-12-31-28(34-26)33-22-2-4-23(5-3-22)38-19-32-29(35-38)37-15-10-25(40)11-16-37;3-2(4,5)1(6)7/h1-7,12,17,19,24-25,39-40H,8-11,13-16H2,(H,31,33,34);(H,6,7).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 651.65 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).