[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone

C24H23FN6O — CID 146454775

IUPAC[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone
SMILESCn1nc2c(c1-c1ccc(F)cc1)C[C@H]1CCC[C@@H]2N1C(=O)c1nn(C)c2ncccc12
InChIInChI=1S/C24H23FN6O/c1-29-22(14-8-10-15(25)11-9-14)18-13-16-5-3-7-19(20(18)27-29)31(16)24(32)21-17-6-4-12-26-23(17)30(2)28-21/h4,6,8-12,16,19H,3,5,7,13H2,1-2H3/t16-,19+/m1/s1
InChIKeyNTPNYAVQORVLOL-APWZRJJASA-N
MW430.49 g/mol
LogP3.80
Rot. Bonds2

About [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone

[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone (PubChem CID 146454775) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone
PubChem CID146454775
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone
SMILESCn1nc2c(c1-c1ccc(F)cc1)C[C@H]1CCC[C@@H]2N1C(=O)c1nn(C)c2ncccc12
InChIInChI=1S/C24H23FN6O/c1-29-22(14-8-10-15(25)11-9-14)18-13-16-5-3-7-19(20(18)27-29)31(16)24(32)21-17-6-4-12-26-23(17)30(2)28-21/h4,6,8-12,16,19H,3,5,7,13H2,1-2H3/t16-,19+/m1/s1
InChIKeyNTPNYAVQORVLOL-APWZRJJASA-N
XLogP3.80
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?
The IUPAC name of [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone (CID 146454775) is [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone.
What is the SMILES notation for [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?
The canonical SMILES for [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone is Cn1nc2c(c1-c1ccc(F)cc1)C[C@H]1CCC[C@@H]2N1C(=O)c1nn(C)c2ncccc12.
What is the InChIKey of [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?
The InChIKey is NTPNYAVQORVLOL-APWZRJJASA-N. The full InChI is InChI=1S/C24H23FN6O/c1-29-22(14-8-10-15(25)11-9-14)18-13-16-5-3-7-19(20(18)27-29)31(16)24(32)21-17-6-4-12-26-23(17)30(2)28-21/h4,6,8-12,16,19H,3,5,7,13H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?
[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone has a molecular weight of 430.49 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone is sourced from PubChem (CID 146454775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).