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

C21H25F2N7O — CID 159226670

IUPAC1-(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
SMILESCc1cc(Nc2ncn(-c3cc(F)nc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H]
InChIInChI=1S/C21H23F2N7O.H2/c1-14-6-15(8-16(7-14)28-2-4-29(5-3-28)18-11-31-12-18)25-21-24-13-30(27-21)17-9-19(22)26-20(23)10-17;/h6-10,13,18H,2-5,11-12H2,1H3,(H,25,27);1H
InChIKeyKSJIGDXEDKQMAP-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.76
Rot. Bonds5

About 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

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 (PubChem CID 159226670) has the molecular formula C21H25F2N7O and a molecular weight of 429.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID159226670
Molecular FormulaC21H25F2N7O
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Name1-(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
SMILESCc1cc(Nc2ncn(-c3cc(F)nc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H]
InChIInChI=1S/C21H23F2N7O.H2/c1-14-6-15(8-16(7-14)28-2-4-29(5-3-28)18-11-31-12-18)25-21-24-13-30(27-21)17-9-19(22)26-20(23)10-17;/h6-10,13,18H,2-5,11-12H2,1H3,(H,25,27);1H
InChIKeyKSJIGDXEDKQMAP-UHFFFAOYSA-N
XLogP2.76
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 157147839
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
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-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen
CID 161034014
N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 158087927
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
1-(4-fluorophenyl)-N-[3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589955
5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]-1-N-(1-phenyl-1,2,4-triazol-3-yl)benzene-1,3-diamine;molecular hydrogen
CID 160752053
4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen
CID 160504111
1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 158428723

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncn(-c3cc(F)nc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H].
What is the InChIKey of 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?
The InChIKey is KSJIGDXEDKQMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O.H2/c1-14-6-15(8-16(7-14)28-2-4-29(5-3-28)18-11-31-12-18)25-21-24-13-30(27-21)17-9-19(22)26-20(23)10-17;/h6-10,13,18H,2-5,11-12H2,1H3,(H,25,27);1H.
What are the key properties of 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?
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 has a molecular weight of 429.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159226670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).