[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C22H22F3N7O — CID 118939380

IUPAC[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(C(=O)N2C(C)C3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)c1
InChIInChI=1S/C22H22F3N7O/c1-12-7-18(32-28-5-6-29-32)20(27-10-12)21(33)31-13(2)14-8-16(17(31)9-14)30-19-4-3-15(11-26-19)22(23,24)25/h3-7,10-11,13-14,16-17H,8-9H2,1-2H3,(H,26,30)
InChIKeyNQNMAEDUIHHHIJ-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.49
Rot. Bonds4

About [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939380) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID118939380
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(C(=O)N2C(C)C3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)c1
InChIInChI=1S/C22H22F3N7O/c1-12-7-18(32-28-5-6-29-32)20(27-10-12)21(33)31-13(2)14-8-16(17(31)9-14)30-19-4-3-15(11-26-19)22(23,24)25/h3-7,10-11,13-14,16-17H,8-9H2,1-2H3,(H,26,30)
InChIKeyNQNMAEDUIHHHIJ-UHFFFAOYSA-N
XLogP3.49
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939380) is [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1cnc(C(=O)N2C(C)C3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)c1.
What is the InChIKey of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is NQNMAEDUIHHHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-12-7-18(32-28-5-6-29-32)20(27-10-12)21(33)31-13(2)14-8-16(17(31)9-14)30-19-4-3-15(11-26-19)22(23,24)25/h3-7,10-11,13-14,16-17H,8-9H2,1-2H3,(H,26,30).
What are the key properties of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 457.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).