2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone

C20H21ClF2IN5O — CID 162564369

IUPAC2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2c(n1)=IN(CC(=O)c1ccccc1Cl)N=2
InChIInChI=1S/C20H21ClF2IN5O/c1-19(2,3)18-25-16-15(17(26-18)28-9-8-20(22,23)11-28)27-29(24-16)10-14(30)12-6-4-5-7-13(12)21/h4-7H,8-11H2,1-3H3
InChIKeyVNYNCTWGWAWZOC-UHFFFAOYSA-N
MW547.78 g/mol
LogP4.14
Rot. Bonds4

About 2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone

2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone (PubChem CID 162564369) has the molecular formula C20H21ClF2IN5O and a molecular weight of 547.78 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone
PubChem CID162564369
Molecular FormulaC20H21ClF2IN5O
Molecular Weight547.78 g/mol
Exact Mass547.04
IUPAC Name2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2c(n1)=IN(CC(=O)c1ccccc1Cl)N=2
InChIInChI=1S/C20H21ClF2IN5O/c1-19(2,3)18-25-16-15(17(26-18)28-9-8-20(22,23)11-28)27-29(24-16)10-14(30)12-6-4-5-7-13(12)21/h4-7H,8-11H2,1-3H3
InChIKeyVNYNCTWGWAWZOC-UHFFFAOYSA-N
XLogP4.14
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.78
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone
CID 86763372
5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71576496
2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71556694
2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine
CID 86305775
[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride
CID 145421188
5-tert-butyl-3-[(2-chloro-3-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558827
5-tert-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558826
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine
CID 86764913
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine
CID 71576491
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine
CID 71575750
2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol
CID 71576353
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine
CID 167262933

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone?
The IUPAC name of 2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone (CID 162564369) is 2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone.
What is the SMILES notation for 2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone?
The canonical SMILES for 2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2c(n1)=IN(CC(=O)c1ccccc1Cl)N=2.
What is the InChIKey of 2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone?
The InChIKey is VNYNCTWGWAWZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2IN5O/c1-19(2,3)18-25-16-15(17(26-18)28-9-8-20(22,23)11-28)27-29(24-16)10-14(30)12-6-4-5-7-13(12)21/h4-7H,8-11H2,1-3H3.
What are the key properties of 2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone?
2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone has a molecular weight of 547.78 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone is sourced from PubChem (CID 162564369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).