tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate

C34H42F2N8O3 — CID 177184472

IUPACtert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate
SMILESCn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(NC(=O)OC(C)(C)C)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
InChIInChI=1S/C34H42F2N8O3/c1-32(2,3)29-38-23-13-21(19-15-37-40(8)16-19)22(28(35)36)14-24(23)44(29)20-11-25-27(42(10)31(46)41(25)9)26(12-20)43-17-34(7,18-43)39-30(45)47-33(4,5)6/h11-16,28H,17-18H2,1-10H3,(H,39,45)
InChIKeyCMKWQNLXLAOGRH-UHFFFAOYSA-N
MW648.76 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate

tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate (PubChem CID 177184472) has the molecular formula C34H42F2N8O3 and a molecular weight of 648.76 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate
PubChem CID177184472
Molecular FormulaC34H42F2N8O3
Molecular Weight648.76 g/mol
Exact Mass648.33
IUPAC Nametert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate
SMILESCn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(NC(=O)OC(C)(C)C)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
InChIInChI=1S/C34H42F2N8O3/c1-32(2,3)29-38-23-13-21(19-15-37-40(8)16-19)22(28(35)36)14-24(23)44(29)20-11-25-27(42(10)31(46)41(25)9)26(12-20)43-17-34(7,18-43)39-30(45)47-33(4,5)6/h11-16,28H,17-18H2,1-10H3,(H,39,45)
InChIKeyCMKWQNLXLAOGRH-UHFFFAOYSA-N
XLogP5.95
TPSA104.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate (CID 177184472) is tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate is Cn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(NC(=O)OC(C)(C)C)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1.
What is the InChIKey of tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate?
The InChIKey is CMKWQNLXLAOGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2N8O3/c1-32(2,3)29-38-23-13-21(19-15-37-40(8)16-19)22(28(35)36)14-24(23)44(29)20-11-25-27(42(10)31(46)41(25)9)26(12-20)43-17-34(7,18-43)39-30(45)47-33(4,5)6/h11-16,28H,17-18H2,1-10H3,(H,39,45).
What are the key properties of tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate?
tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate has a molecular weight of 648.76 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate is sourced from PubChem (CID 177184472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).