1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C29H28F3N9O2 — CID 57387172

IUPAC1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1cc(C(=O)N2CCC(n3cc(-c4ccc5c(c4)ncn5-c4cccc(NC(=O)NCC(F)(F)F)c4)cn3)CC2)cn1
InChIInChI=1S/C29H28F3N9O2/c1-38-15-21(14-35-38)27(42)39-9-7-23(8-10-39)41-16-20(13-36-41)19-5-6-26-25(11-19)34-18-40(26)24-4-2-3-22(12-24)37-28(43)33-17-29(30,31)32/h2-6,11-16,18,23H,7-10,17H2,1H3,(H2,33,37,43)
InChIKeyGFBBYGUPMZLTQO-UHFFFAOYSA-N
MW591.60 g/mol
LogP4.78
Rot. Bonds6

About 1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57387172) has the molecular formula C29H28F3N9O2 and a molecular weight of 591.60 g/mol. Its IUPAC name is 1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57387172
Molecular FormulaC29H28F3N9O2
Molecular Weight591.60 g/mol
Exact Mass591.23
IUPAC Name1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1cc(C(=O)N2CCC(n3cc(-c4ccc5c(c4)ncn5-c4cccc(NC(=O)NCC(F)(F)F)c4)cn3)CC2)cn1
InChIInChI=1S/C29H28F3N9O2/c1-38-15-21(14-35-38)27(42)39-9-7-23(8-10-39)41-16-20(13-36-41)19-5-6-26-25(11-19)34-18-40(26)24-4-2-3-22(12-24)37-28(43)33-17-29(30,31)32/h2-6,11-16,18,23H,7-10,17H2,1H3,(H2,33,37,43)
InChIKeyGFBBYGUPMZLTQO-UHFFFAOYSA-N
XLogP4.78
TPSA114.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-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-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57387172) is 1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Cn1cc(C(=O)N2CCC(n3cc(-c4ccc5c(c4)ncn5-c4cccc(NC(=O)NCC(F)(F)F)c4)cn3)CC2)cn1.
What is the InChIKey of 1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is GFBBYGUPMZLTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N9O2/c1-38-15-21(14-35-38)27(42)39-9-7-23(8-10-39)41-16-20(13-36-41)19-5-6-26-25(11-19)34-18-40(26)24-4-2-3-22(12-24)37-28(43)33-17-29(30,31)32/h2-6,11-16,18,23H,7-10,17H2,1H3,(H2,33,37,43).
What are the key properties of 1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 591.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57387172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).