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

C28H30F3N7O — CID 57386924

IUPAC1-[3-[5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cnn(C5CCN(CC6CC6)CC5)c4)ccc32)c1
InChIInChI=1S/C28H30F3N7O/c29-28(30,31)17-32-27(39)35-22-2-1-3-24(13-22)37-18-33-25-12-20(6-7-26(25)37)21-14-34-38(16-21)23-8-10-36(11-9-23)15-19-4-5-19/h1-3,6-7,12-14,16,18-19,23H,4-5,8-11,15,17H2,(H2,32,35,39)
InChIKeyPVBOTWRFZWTUSR-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.62
Rot. Bonds7

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

1-[3-[5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57386924) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-[3-[5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57386924
Molecular FormulaC28H30F3N7O
Molecular Weight537.59 g/mol
Exact Mass537.25
IUPAC Name1-[3-[5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cnn(C5CCN(CC6CC6)CC5)c4)ccc32)c1
InChIInChI=1S/C28H30F3N7O/c29-28(30,31)17-32-27(39)35-22-2-1-3-24(13-22)37-18-33-25-12-20(6-7-26(25)37)21-14-34-38(16-21)23-8-10-36(11-9-23)15-19-4-5-19/h1-3,6-7,12-14,16,18-19,23H,4-5,8-11,15,17H2,(H2,32,35,39)
InChIKeyPVBOTWRFZWTUSR-UHFFFAOYSA-N
XLogP5.62
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[1-[1-(cyclopropylmethyl)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-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57386924) is 1-[3-[5-[1-[1-(cyclopropylmethyl)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-(cyclopropylmethyl)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-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cnn(C5CCN(CC6CC6)CC5)c4)ccc32)c1.
What is the InChIKey of 1-[3-[5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is PVBOTWRFZWTUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c29-28(30,31)17-32-27(39)35-22-2-1-3-24(13-22)37-18-33-25-12-20(6-7-26(25)37)21-14-34-38(16-21)23-8-10-36(11-9-23)15-19-4-5-19/h1-3,6-7,12-14,16,18-19,23H,4-5,8-11,15,17H2,(H2,32,35,39).
What are the key properties of 1-[3-[5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 537.59 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57386924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).