11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C24H26F6N6O2 — CID 145435025

IUPAC11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(CN2CCC(F)(F)C2)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)CC3
InChIInChI=1S/C24H26F6N6O2/c1-33-9-14(10-34-7-5-23(26,27)13-34)11-36-20(21(33)37)16-12-35(6-4-19(16)32-36)22(38)31-15-2-3-18(25)17(8-15)24(28,29)30/h2-3,8,14H,4-7,9-13H2,1H3,(H,31,38)
InChIKeyOQIXHZZEUBQGCD-UHFFFAOYSA-N
MW544.50 g/mol
LogP3.67
Rot. Bonds3

About 11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145435025) has the molecular formula C24H26F6N6O2 and a molecular weight of 544.50 g/mol. Its IUPAC name is 11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145435025
Molecular FormulaC24H26F6N6O2
Molecular Weight544.50 g/mol
Exact Mass544.20
IUPAC Name11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(CN2CCC(F)(F)C2)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)CC3
InChIInChI=1S/C24H26F6N6O2/c1-33-9-14(10-34-7-5-23(26,27)13-34)11-36-20(21(33)37)16-12-35(6-4-19(16)32-36)22(38)31-15-2-3-18(25)17(8-15)24(28,29)30/h2-3,8,14H,4-7,9-13H2,1H3,(H,31,38)
InChIKeyOQIXHZZEUBQGCD-UHFFFAOYSA-N
XLogP3.67
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of 11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145435025) is 11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for 11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for 11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1CC(CN2CCC(F)(F)C2)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)CC3.
What is the InChIKey of 11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is OQIXHZZEUBQGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N6O2/c1-33-9-14(10-34-7-5-23(26,27)13-34)11-36-20(21(33)37)16-12-35(6-4-19(16)32-36)22(38)31-15-2-3-18(25)17(8-15)24(28,29)30/h2-3,8,14H,4-7,9-13H2,1H3,(H,31,38).
What are the key properties of 11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 544.50 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145435025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).