(5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C22H21F2N5O — CID 146454768

IUPAC(5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccc(N)cn1
InChIInChI=1S/C22H21F2N5O/c1-28-21(12-7-13(23)9-14(24)8-12)17-10-16-3-2-4-19(20(17)27-28)29(16)22(30)18-6-5-15(25)11-26-18/h5-9,11,16,19H,2-4,10,25H2,1H3/t16-,19+/m1/s1
InChIKeyZKONBDSQJCFLDX-APWZRJJASA-N
MW409.44 g/mol
LogP3.63
Rot. Bonds2

About (5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

(5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146454768) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is (5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name(5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146454768
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name(5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccc(N)cn1
InChIInChI=1S/C22H21F2N5O/c1-28-21(12-7-13(23)9-14(24)8-12)17-10-16-3-2-4-19(20(17)27-28)29(16)22(30)18-6-5-15(25)11-26-18/h5-9,11,16,19H,2-4,10,25H2,1H3/t16-,19+/m1/s1
InChIKeyZKONBDSQJCFLDX-APWZRJJASA-N
XLogP3.63
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of (5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146454768) is (5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for (5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for (5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccc(N)cn1.
What is the InChIKey of (5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is ZKONBDSQJCFLDX-APWZRJJASA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-28-21(12-7-13(23)9-14(24)8-12)17-10-16-3-2-4-19(20(17)27-28)29(16)22(30)18-6-5-15(25)11-26-18/h5-9,11,16,19H,2-4,10,25H2,1H3/t16-,19+/m1/s1.
What are the key properties of (5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
(5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 409.44 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-pyridinyl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146454768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).