1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C23H17F6N7O — CID 57386925

IUPAC1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC(n1cc(-c2ccc3c(c2)ncn3-c2cccc(NC(=O)NCC(F)(F)F)c2)cn1)C(F)(F)F
InChIInChI=1S/C23H17F6N7O/c24-22(25,26)12-31-21(37)34-16-2-1-3-17(9-16)35-13-32-18-8-14(4-5-19(18)35)15-10-33-36(11-15)20(6-7-30)23(27,28)29/h1-5,8-11,13,20H,6,12H2,(H2,31,34,37)
InChIKeyLZLFPKDRUGEYJN-UHFFFAOYSA-N
MW521.43 g/mol
LogP5.59
Rot. Bonds6

About 1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57386925) has the molecular formula C23H17F6N7O and a molecular weight of 521.43 g/mol. Its IUPAC name is 1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57386925
Molecular FormulaC23H17F6N7O
Molecular Weight521.43 g/mol
Exact Mass521.14
IUPAC Name1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC(n1cc(-c2ccc3c(c2)ncn3-c2cccc(NC(=O)NCC(F)(F)F)c2)cn1)C(F)(F)F
InChIInChI=1S/C23H17F6N7O/c24-22(25,26)12-31-21(37)34-16-2-1-3-17(9-16)35-13-32-18-8-14(4-5-19(18)35)15-10-33-36(11-15)20(6-7-30)23(27,28)29/h1-5,8-11,13,20H,6,12H2,(H2,31,34,37)
InChIKeyLZLFPKDRUGEYJN-UHFFFAOYSA-N
XLogP5.59
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea 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 1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57386925) is 1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#CCC(n1cc(-c2ccc3c(c2)ncn3-c2cccc(NC(=O)NCC(F)(F)F)c2)cn1)C(F)(F)F.
What is the InChIKey of 1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LZLFPKDRUGEYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N7O/c24-22(25,26)12-31-21(37)34-16-2-1-3-17(9-16)35-13-32-18-8-14(4-5-19(18)35)15-10-33-36(11-15)20(6-7-30)23(27,28)29/h1-5,8-11,13,20H,6,12H2,(H2,31,34,37).
What are the key properties of 1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 521.43 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57386925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).