1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine

C23H24F2N6O — CID 139297620

IUPAC1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2C[C@H]3C[C@@H]2CN3C2COC2)c1
InChIInChI=1S/C23H24F2N6O/c1-14-2-17(27-23-26-13-31(28-23)19-5-15(24)4-16(25)6-19)7-18(3-14)29-9-21-8-20(29)10-30(21)22-11-32-12-22/h2-7,13,20-22H,8-12H2,1H3,(H,27,28)/t20-,21-/m1/s1
InChIKeyMVENGGVXIJFMPS-NHCUHLMSSA-N
MW438.48 g/mol
LogP3.26
Rot. Bonds5

About 1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine

1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine (PubChem CID 139297620) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine
PubChem CID139297620
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2C[C@H]3C[C@@H]2CN3C2COC2)c1
InChIInChI=1S/C23H24F2N6O/c1-14-2-17(27-23-26-13-31(28-23)19-5-15(24)4-16(25)6-19)7-18(3-14)29-9-21-8-20(29)10-30(21)22-11-32-12-22/h2-7,13,20-22H,8-12H2,1H3,(H,27,28)/t20-,21-/m1/s1
InChIKeyMVENGGVXIJFMPS-NHCUHLMSSA-N
XLogP3.26
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine with MolForge

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Related Compounds

1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 162118088
1-(3,5-difluorophenyl)-N-[3-methyl-5-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 160631754
1-(2,6-difluoro-4-pyridinyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 159226670
N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 161099120
N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 134589882
1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen
CID 162227127
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine
CID 142371440
1-(3,5-difluorophenyl)-N-[3-(oxetan-3-yl)-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 157188142
N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 161429216
1-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-1,2,4-triazol-3-amine
CID 142371450
N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
CID 134589532
1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 134606156

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine (CID 139297620) is 1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine is Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2C[C@H]3C[C@@H]2CN3C2COC2)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine?
The InChIKey is MVENGGVXIJFMPS-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-14-2-17(27-23-26-13-31(28-23)19-5-15(24)4-16(25)6-19)7-18(3-14)29-9-21-8-20(29)10-30(21)22-11-32-12-22/h2-7,13,20-22H,8-12H2,1H3,(H,27,28)/t20-,21-/m1/s1.
What are the key properties of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine?
1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine has a molecular weight of 438.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 139297620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).