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

C22H19F3N4O — CID 146454769

IUPAC[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccnc(F)c1
InChIInChI=1S/C22H19F3N4O/c1-28-21(13-7-14(23)10-15(24)8-13)17-11-16-3-2-4-18(20(17)27-28)29(16)22(30)12-5-6-26-19(25)9-12/h5-10,16,18H,2-4,11H2,1H3/t16-,18+/m1/s1
InChIKeyLITVVNQECZDDCE-AEFFLSMTSA-N
MW412.42 g/mol
LogP4.19
Rot. Bonds2

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

[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone (PubChem CID 146454769) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone
PubChem CID146454769
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccnc(F)c1
InChIInChI=1S/C22H19F3N4O/c1-28-21(13-7-14(23)10-15(24)8-13)17-11-16-3-2-4-18(20(17)27-28)29(16)22(30)12-5-6-26-19(25)9-12/h5-10,16,18H,2-4,11H2,1H3/t16-,18+/m1/s1
InChIKeyLITVVNQECZDDCE-AEFFLSMTSA-N
XLogP4.19
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 9821511
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 57382333
(3-chloro-5-fluorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 137662068
(3-Bromopyrazolo[1,5-a]pyridin-2-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
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(3-Chloropyrazolo[1,5-a]pyridin-2-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 57394859
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 57400053
1-[(3-Fluorophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one
CID 122186074
1-Cyclohexyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
CID 6619939
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-2-carboxamide
CID 16192366
US10889564, Example 1
CID 24819270
US10889564, Example 3
CID 42216319
N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-pyridinecarboxamide
CID 42288156

Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone?
The IUPAC name of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone (CID 146454769) is [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone?
The canonical SMILES for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone is Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccnc(F)c1.
What is the InChIKey of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone?
The InChIKey is LITVVNQECZDDCE-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-28-21(13-7-14(23)10-15(24)8-13)17-11-16-3-2-4-18(20(17)27-28)29(16)22(30)12-5-6-26-19(25)9-12/h5-10,16,18H,2-4,11H2,1H3/t16-,18+/m1/s1.
What are the key properties of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone?
[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone has a molecular weight of 412.42 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 146454769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).