2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide

C28H39FN8O — CID 134342302

IUPAC2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide
SMILES[H]/N=C/c1c(N2CCc3c(c(C)nn3CC34CCC(NC(=O)CN5CC(F)C5)(CC3)C4)C2)cc(C)nc1NC
InChIInChI=1S/C28H39FN8O/c1-18-10-24(21(11-30)26(31-3)32-18)36-9-4-23-22(14-36)19(2)34-37(23)17-27-5-7-28(16-27,8-6-27)33-25(38)15-35-12-20(29)13-35/h10-11,20,30H,4-9,12-17H2,1-3H3,(H,31,32)(H,33,38)/b30-11+
InChIKeyBUDFPBXASHOUJT-KNBZMSCYSA-N
MW522.67 g/mol
LogP2.97
Rot. Bonds8

About 2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide

2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 134342302) has the molecular formula C28H39FN8O and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID134342302
Molecular FormulaC28H39FN8O
Molecular Weight522.67 g/mol
Exact Mass522.32
IUPAC Name2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide
SMILES[H]/N=C/c1c(N2CCc3c(c(C)nn3CC34CCC(NC(=O)CN5CC(F)C5)(CC3)C4)C2)cc(C)nc1NC
InChIInChI=1S/C28H39FN8O/c1-18-10-24(21(11-30)26(31-3)32-18)36-9-4-23-22(14-36)19(2)34-37(23)17-27-5-7-28(16-27,8-6-27)33-25(38)15-35-12-20(29)13-35/h10-11,20,30H,4-9,12-17H2,1-3H3,(H,31,32)(H,33,38)/b30-11+
InChIKeyBUDFPBXASHOUJT-KNBZMSCYSA-N
XLogP2.97
TPSA102.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of 2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide (CID 134342302) is 2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for 2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for 2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide is [H]/N=C/c1c(N2CCc3c(c(C)nn3CC34CCC(NC(=O)CN5CC(F)C5)(CC3)C4)C2)cc(C)nc1NC.
What is the InChIKey of 2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is BUDFPBXASHOUJT-KNBZMSCYSA-N. The full InChI is InChI=1S/C28H39FN8O/c1-18-10-24(21(11-30)26(31-3)32-18)36-9-4-23-22(14-36)19(2)34-37(23)17-27-5-7-28(16-27,8-6-27)33-25(38)15-35-12-20(29)13-35/h10-11,20,30H,4-9,12-17H2,1-3H3,(H,31,32)(H,33,38)/b30-11+.
What are the key properties of 2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide?
2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 522.67 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroazetidin-1-yl)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 134342302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).