3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

C30H24F3N9O3 — CID 117075938

IUPAC3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(Cn2cncn2)c1)c1cccc(-n2cc(Nc3nccn3-c3ccccc3)cn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23N9O.C2HF3O2/c38-27(33-23-8-4-6-21(14-23)17-35-20-29-19-32-35)22-7-5-11-26(15-22)37-18-24(16-31-37)34-28-30-12-13-36(28)25-9-2-1-3-10-25;3-2(4,5)1(6)7/h1-16,18-20H,17H2,(H,30,34)(H,33,38);(H,6,7)
InChIKeyDYHPCMINEKCSLB-UHFFFAOYSA-N
MW615.58 g/mol
LogP5.33
Rot. Bonds8

About 3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117075938) has the molecular formula C30H24F3N9O3 and a molecular weight of 615.58 g/mol. Its IUPAC name is 3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID117075938
Molecular FormulaC30H24F3N9O3
Molecular Weight615.58 g/mol
Exact Mass615.20
IUPAC Name3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(Cn2cncn2)c1)c1cccc(-n2cc(Nc3nccn3-c3ccccc3)cn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23N9O.C2HF3O2/c38-27(33-23-8-4-6-21(14-23)17-35-20-29-19-32-35)22-7-5-11-26(15-22)37-18-24(16-31-37)34-28-30-12-13-36(28)25-9-2-1-3-10-25;3-2(4,5)1(6)7/h1-16,18-20H,17H2,(H,30,34)(H,33,38);(H,6,7)
InChIKeyDYHPCMINEKCSLB-UHFFFAOYSA-N
XLogP5.33
TPSA144.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 117075938) is 3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(Cn2cncn2)c1)c1cccc(-n2cc(Nc3nccn3-c3ccccc3)cn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is DYHPCMINEKCSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N9O.C2HF3O2/c38-27(33-23-8-4-6-21(14-23)17-35-20-29-19-32-35)22-7-5-11-26(15-22)37-18-24(16-31-37)34-28-30-12-13-36(28)25-9-2-1-3-10-25;3-2(4,5)1(6)7/h1-16,18-20H,17H2,(H,30,34)(H,33,38);(H,6,7).
What are the key properties of 3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 615.58 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).