N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide

C26H24F4N4O2 — CID 134324579

IUPACN-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(CN(CC(F)F)C(=O)c1ccc(=O)[nH]c1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H24F4N4O2/c1-25(2)16-8-9-26(25,13-34(12-20(29)30)24(36)14-6-7-21(35)31-11-14)23-15(16)10-19(32-33-23)22-17(27)4-3-5-18(22)28/h3-7,10-11,16,20H,8-9,12-13H2,1-2H3,(H,31,35)/t16-,26-/m0/s1
InChIKeyAEPLIPQZZRCAQU-QMTYFTJSSA-N
MW500.50 g/mol
LogP4.67
Rot. Bonds6

About N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide

N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 134324579) has the molecular formula C26H24F4N4O2 and a molecular weight of 500.50 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID134324579
Molecular FormulaC26H24F4N4O2
Molecular Weight500.50 g/mol
Exact Mass500.18
IUPAC NameN-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(CN(CC(F)F)C(=O)c1ccc(=O)[nH]c1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H24F4N4O2/c1-25(2)16-8-9-26(25,13-34(12-20(29)30)24(36)14-6-7-21(35)31-11-14)23-15(16)10-19(32-33-23)22-17(27)4-3-5-18(22)28/h3-7,10-11,16,20H,8-9,12-13H2,1-2H3,(H,31,35)/t16-,26-/m0/s1
InChIKeyAEPLIPQZZRCAQU-QMTYFTJSSA-N
XLogP4.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide (CID 134324579) is N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide is CC1(C)[C@H]2CC[C@]1(CN(CC(F)F)C(=O)c1ccc(=O)[nH]c1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is AEPLIPQZZRCAQU-QMTYFTJSSA-N. The full InChI is InChI=1S/C26H24F4N4O2/c1-25(2)16-8-9-26(25,13-34(12-20(29)30)24(36)14-6-7-21(35)31-11-14)23-15(16)10-19(32-33-23)22-17(27)4-3-5-18(22)28/h3-7,10-11,16,20H,8-9,12-13H2,1-2H3,(H,31,35)/t16-,26-/m0/s1.
What are the key properties of N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide?
N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 500.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 134324579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).