tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate

C33H37FN10O3 — CID 177184491

IUPACtert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
InChIInChI=1S/C33H37FN10O3/c1-33(2,3)47-32(46)43-10-8-42(9-11-43)27-13-21(12-26-29(27)41(7)31(45)40(26)6)44-25-15-23(34)22(20-16-36-39(5)18-20)14-24(25)37-30(44)28-17-35-19-38(28)4/h12-19H,8-11H2,1-7H3
InChIKeySMQAKLVKCUCBLQ-UHFFFAOYSA-N
MW640.72 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate (PubChem CID 177184491) has the molecular formula C33H37FN10O3 and a molecular weight of 640.72 g/mol. Its IUPAC name is tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate
PubChem CID177184491
Molecular FormulaC33H37FN10O3
Molecular Weight640.72 g/mol
Exact Mass640.30
IUPAC Nametert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
InChIInChI=1S/C33H37FN10O3/c1-33(2,3)47-32(46)43-10-8-42(9-11-43)27-13-21(12-26-29(27)41(7)31(45)40(26)6)44-25-15-23(34)22(20-16-36-39(5)18-20)14-24(25)37-30(44)28-17-35-19-38(28)4/h12-19H,8-11H2,1-7H3
InChIKeySMQAKLVKCUCBLQ-UHFFFAOYSA-N
XLogP4.21
TPSA113.17 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate (CID 177184491) is tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate is Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1.
What is the InChIKey of tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate?
The InChIKey is SMQAKLVKCUCBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN10O3/c1-33(2,3)47-32(46)43-10-8-42(9-11-43)27-13-21(12-26-29(27)41(7)31(45)40(26)6)44-25-15-23(34)22(20-16-36-39(5)18-20)14-24(25)37-30(44)28-17-35-19-38(28)4/h12-19H,8-11H2,1-7H3.
What are the key properties of tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate has a molecular weight of 640.72 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177184491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).