tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C34H36F2N6O2 — CID 172681186

IUPACtert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCNc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)ccc32)c1
InChIInChI=1S/C34H36F2N6O2/c1-5-37-26-14-23(29-8-7-25(35)17-30(29)36)15-28(18-26)41-21-38-31-16-22(6-9-32(31)41)24-19-39-42(20-24)27-10-12-40(13-11-27)33(43)44-34(2,3)4/h6-9,14-21,27,37H,5,10-13H2,1-4H3
InChIKeyAKOAYOYXSCKTAL-UHFFFAOYSA-N
MW598.70 g/mol
LogP7.84
Rot. Bonds6

About tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 172681186) has the molecular formula C34H36F2N6O2 and a molecular weight of 598.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID172681186
Molecular FormulaC34H36F2N6O2
Molecular Weight598.70 g/mol
Exact Mass598.29
IUPAC Nametert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCNc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)ccc32)c1
InChIInChI=1S/C34H36F2N6O2/c1-5-37-26-14-23(29-8-7-25(35)17-30(29)36)15-28(18-26)41-21-38-31-16-22(6-9-32(31)41)24-19-39-42(20-24)27-10-12-40(13-11-27)33(43)44-34(2,3)4/h6-9,14-21,27,37H,5,10-13H2,1-4H3
InChIKeyAKOAYOYXSCKTAL-UHFFFAOYSA-N
XLogP7.84
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129245517
3,3,3-trifluoro-1-[4-[[2-[[6-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129246130
US11141403, Example 25
CID 154623600
1-[3-[7-(1-Piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44546693
1-[3-[7-(1-Piperidin-3-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68161895
1-[3-[7-[1-(1-Methylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68163264
US9884048, Example 208
CID 121416679
N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 168218924
(2s)-N,2-Dicyclohexyl-2-{5,6-Difluoro-2-[6-(1h-Pyrazol-1-Yl)pyridin-3-Yl]-1h-Benzimidazol-1-Yl}acetamide
CID 126962414
1-[2-Fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 172681186) is tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CCNc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)ccc32)c1.
What is the InChIKey of tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AKOAYOYXSCKTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O2/c1-5-37-26-14-23(29-8-7-25(35)17-30(29)36)15-28(18-26)41-21-38-31-16-22(6-9-32(31)41)24-19-39-42(20-24)27-10-12-40(13-11-27)33(43)44-34(2,3)4/h6-9,14-21,27,37H,5,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 598.70 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-[3-(2,4-difluorophenyl)-5-(ethylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172681186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).