3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid

C26H23F3N8O2 — CID 117074678

IUPAC3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCCC5)c4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22N8.C2HF3O2/c1-17-27-16-32(30-17)21-6-4-20(5-7-21)28-24-26-9-8-23(29-24)19-12-18(15-25)13-22(14-19)31-10-2-3-11-31;3-2(4,5)1(6)7/h4-9,12-14,16H,2-3,10-11H2,1H3,(H,26,28,29);(H,6,7)
InChIKeyOUOKXRFZLFJCAF-UHFFFAOYSA-N
MW536.52 g/mol
LogP4.88
Rot. Bonds5

About 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid

3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 117074678) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID117074678
Molecular FormulaC26H23F3N8O2
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCCC5)c4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22N8.C2HF3O2/c1-17-27-16-32(30-17)21-6-4-20(5-7-21)28-24-26-9-8-23(29-24)19-12-18(15-25)13-22(14-19)31-10-2-3-11-31;3-2(4,5)1(6)7/h4-9,12-14,16H,2-3,10-11H2,1H3,(H,26,28,29);(H,6,7)
InChIKeyOUOKXRFZLFJCAF-UHFFFAOYSA-N
XLogP4.88
TPSA132.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid
CID 117074608
3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588243
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 140616039
4-(4-methylsulfonyl-3-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117074645
4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117074646
5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 25221257
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117075479
3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59587998
[6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid
CID 117075577
4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 59588104
4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588212
3-(4-methoxypiperidin-1-yl)-5-[2-[4-(5-methyl-1,3-dihydro-1,2,4-triazol-2-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 143775319

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid (CID 117074678) is 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCCC5)c4)n3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is OUOKXRFZLFJCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8.C2HF3O2/c1-17-27-16-32(30-17)21-6-4-20(5-7-21)28-24-26-9-8-23(29-24)19-12-18(15-25)13-22(14-19)31-10-2-3-11-31;3-2(4,5)1(6)7/h4-9,12-14,16H,2-3,10-11H2,1H3,(H,26,28,29);(H,6,7).
What are the key properties of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 536.52 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).