3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid

C31H27F3N10O3 — CID 117076512

IUPAC3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(C#N)cc(N6CCNCC6)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H26N10O.C2HF3O2/c1-40-27-7-2-21(18-33-27)28-34-19-39(37-28)24-5-3-23(4-6-24)35-29-32-9-8-26(36-29)22-14-20(17-30)15-25(16-22)38-12-10-31-11-13-38;3-2(4,5)1(6)7/h2-9,14-16,18-19,31H,10-13H2,1H3,(H,32,35,36);(H,6,7)
InChIKeyOACKFMVFXIARSP-UHFFFAOYSA-N
MW644.62 g/mol
LogP4.45
Rot. Bonds7

About 3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid

3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 117076512) has the molecular formula C31H27F3N10O3 and a molecular weight of 644.62 g/mol. Its IUPAC name is 3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID117076512
Molecular FormulaC31H27F3N10O3
Molecular Weight644.62 g/mol
Exact Mass644.22
IUPAC Name3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(C#N)cc(N6CCNCC6)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H26N10O.C2HF3O2/c1-40-27-7-2-21(18-33-27)28-34-19-39(37-28)24-5-3-23(4-6-24)35-29-32-9-8-26(36-29)22-14-20(17-30)15-25(16-22)38-12-10-31-11-13-38;3-2(4,5)1(6)7/h2-9,14-16,18-19,31H,10-13H2,1H3,(H,32,35,36);(H,6,7)
InChIKeyOACKFMVFXIARSP-UHFFFAOYSA-N
XLogP4.45
TPSA167.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid (CID 117076512) is 3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid is COc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(C#N)cc(N6CCNCC6)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is OACKFMVFXIARSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N10O.C2HF3O2/c1-40-27-7-2-21(18-33-27)28-34-19-39(37-28)24-5-3-23(4-6-24)35-29-32-9-8-26(36-29)22-14-20(17-30)15-25(16-22)38-12-10-31-11-13-38;3-2(4,5)1(6)7/h2-9,14-16,18-19,31H,10-13H2,1H3,(H,32,35,36);(H,6,7).
What are the key properties of 3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 644.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).