[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H20F4N6O — CID 118867981

IUPAC[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1F
InChIInChI=1S/C22H20F4N6O/c1-12-2-5-15(20(19(12)23)32-28-8-9-29-32)21(33)31-14-4-6-17(31)16(10-14)30-18-7-3-13(11-27-18)22(24,25)26/h2-3,5,7-9,11,14,16-17H,4,6,10H2,1H3,(H,27,30)/t14-,16-,17+/m1/s1
InChIKeyNHBICDIAFYPZTQ-OIISXLGYSA-N
MW460.44 g/mol
LogP3.99
Rot. Bonds4

About [3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118867981) has the molecular formula C22H20F4N6O and a molecular weight of 460.44 g/mol. Its IUPAC name is [3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID118867981
Molecular FormulaC22H20F4N6O
Molecular Weight460.44 g/mol
Exact Mass460.16
IUPAC Name[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1F
InChIInChI=1S/C22H20F4N6O/c1-12-2-5-15(20(19(12)23)32-28-8-9-29-32)21(33)31-14-4-6-17(31)16(10-14)30-18-7-3-13(11-27-18)22(24,25)26/h2-3,5,7-9,11,14,16-17H,4,6,10H2,1H3,(H,27,30)/t14-,16-,17+/m1/s1
InChIKeyNHBICDIAFYPZTQ-OIISXLGYSA-N
XLogP3.99
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Related Compounds

[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412280
(3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412009
(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118882316
(4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118882405
[(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 90412060
[2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411577
(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118882372
(3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445433
(2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118882389
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 147459636
[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 123505316
[2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90442545

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118867981) is [3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1F.
What is the InChIKey of [3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is NHBICDIAFYPZTQ-OIISXLGYSA-N. The full InChI is InChI=1S/C22H20F4N6O/c1-12-2-5-15(20(19(12)23)32-28-8-9-29-32)21(33)31-14-4-6-17(31)16(10-14)30-18-7-3-13(11-27-18)22(24,25)26/h2-3,5,7-9,11,14,16-17H,4,6,10H2,1H3,(H,27,30)/t14-,16-,17+/m1/s1.
What are the key properties of [3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 460.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118867981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).