[2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C21H19F3N6O — CID 86270752

IUPAC[2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC2CC(Nc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)14-5-6-19(25-11-14)28-16-9-13-10-18(16)29(12-13)20(31)15-3-1-2-4-17(15)30-26-7-8-27-30/h1-8,11,13,16,18H,9-10,12H2,(H,25,28)
InChIKeyYCPPLHONVRZFSC-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.40
Rot. Bonds4

About [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86270752) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86270752
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name[2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC2CC(Nc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)14-5-6-19(25-11-14)28-16-9-13-10-18(16)29(12-13)20(31)15-3-1-2-4-17(15)30-26-7-8-27-30/h1-8,11,13,16,18H,9-10,12H2,(H,25,28)
InChIKeyYCPPLHONVRZFSC-UHFFFAOYSA-N
XLogP3.40
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,2S)-2-{[3-Ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-3-(2H-1,2,3-triazol-2-yl)pyridine-2-carboxamide
CID 118308154
N-[(1S,2S)-2-Methyl-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118308114
N-[(1S,2S)-2-Methyl-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-3-(2H-1,2,3-triazol-2-yl)pyridine-2-carboxamide
CID 118308152
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964574
2-(((3R,6R)-1-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)amino)isonicotinonitrile
CID 76072813
8-[4-[2-[(4-Fluorophenyl)methyl-Methyl-Amino]ethyl]pyrazol-1-Yl]-3~{h}-Pyrido[3,4-D]pyrimidin-4-One
CID 135567108
8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
CID 137175122
8-[4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137175180
8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138393339
6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 162639718
5-Chloro-N-[(1S,2S)-2-methyl-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118308285
Phenyl-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10499712

Frequently Asked Questions

What is the IUPAC name of [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86270752) is [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1ccccc1-n1nccn1)N1CC2CC(Nc3ccc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is YCPPLHONVRZFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c22-21(23,24)14-5-6-19(25-11-14)28-16-9-13-10-18(16)29(12-13)20(31)15-3-1-2-4-17(15)30-26-7-8-27-30/h1-8,11,13,16,18H,9-10,12H2,(H,25,28).
What are the key properties of [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 428.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86270752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).