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

C29H31F3N8O2 — CID 57387175

IUPAC1-[3-[5-[1-[1-(pyrrolidine-1-carbonyl)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(C(=O)N6CCCC6)CC5)c4)ccc32)c1
InChIInChI=1S/C29H31F3N8O2/c30-29(31,32)18-33-27(41)36-22-4-3-5-24(15-22)39-19-34-25-14-20(6-7-26(25)39)21-16-35-40(17-21)23-8-12-38(13-9-23)28(42)37-10-1-2-11-37/h3-7,14-17,19,23H,1-2,8-13,18H2,(H2,33,36,41)
InChIKeyWTEZQRNJBFUHCF-UHFFFAOYSA-N
MW580.62 g/mol
LogP5.43
Rot. Bonds5

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

1-[3-[5-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57387175) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-[3-[5-[1-[1-(pyrrolidine-1-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-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57387175
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC Name1-[3-[5-[1-[1-(pyrrolidine-1-carbonyl)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(C(=O)N6CCCC6)CC5)c4)ccc32)c1
InChIInChI=1S/C29H31F3N8O2/c30-29(31,32)18-33-27(41)36-22-4-3-5-24(15-22)39-19-34-25-14-20(6-7-26(25)39)21-16-35-40(17-21)23-8-12-38(13-9-23)28(42)37-10-1-2-11-37/h3-7,14-17,19,23H,1-2,8-13,18H2,(H2,33,36,41)
InChIKeyWTEZQRNJBFUHCF-UHFFFAOYSA-N
XLogP5.43
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Odm-203
CID 71554322
1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
CID 145714274
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11314018
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11393909
4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
CID 18342784
1-{4-[7-Amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl}-3-(3-trifluoromethylphenyl)urea
CID 44560803
1-[1-Methyl-5-[(imidazo[1,2-b]pyridazine-3-yl)ethynyl]-1H-pyrazole-3-yl]-3-[3-(trifluoromethyl)-4-[(4-methylpiperazino)methyl]phenyl]urea
CID 71605222
5-(2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-1H-benzo[d]imidazole
CID 9972086
1-methyl-6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-1Hbenzoimidazole
CID 10064294
(R)-N-(1-(3-fluorobenzyl)-1H-indazol-5-yl)-5-((3-aminopyrrolidin-1-yl)methyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 10217083
1-methyl-6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]benzimidazole
CID 10359218

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[1-[1-(pyrrolidine-1-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-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57387175) is 1-[3-[5-[1-[1-(pyrrolidine-1-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-(pyrrolidine-1-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-(pyrrolidine-1-carbonyl)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(C(=O)N6CCCC6)CC5)c4)ccc32)c1.
What is the InChIKey of 1-[3-[5-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WTEZQRNJBFUHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c30-29(31,32)18-33-27(41)36-22-4-3-5-24(15-22)39-19-34-25-14-20(6-7-26(25)39)21-16-35-40(17-21)23-8-12-38(13-9-23)28(42)37-10-1-2-11-37/h3-7,14-17,19,23H,1-2,8-13,18H2,(H2,33,36,41).
What are the key properties of 1-[3-[5-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[5-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 580.62 g/mol, XLogP of 5.43, 5 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-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57387175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).