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[3.1.1]hept-4-enyl]acetamide

C28H37FN8O — CID 142301212

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[3.1.1]hept-4-enyl]acetamide
SMILES[H]/N=C/c1c(N2CCc3c(c(C)nn3CC3=C4CC(NC(=O)CN5CC(F)C5)(CC3)C4)C2)cc(C)nc1NC
InChIInChI=1S/C28H37FN8O/c1-17-8-25(22(11-30)27(31-3)32-17)36-7-5-24-23(15-36)18(2)34-37(24)12-19-4-6-28(9-20(19)10-28)33-26(38)16-35-13-21(29)14-35/h8,11,21,30H,4-7,9-10,12-16H2,1-3H3,(H,31,32)(H,33,38)/b30-11+
InChIKeyROGVVBKLEVOHON-KNBZMSCYSA-N
MW520.66 g/mol
LogP2.89
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[3.1.1]hept-4-enyl]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[3.1.1]hept-4-enyl]acetamide (PubChem CID 142301212) has the molecular formula C28H37FN8O and a molecular weight of 520.66 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[3.1.1]hept-4-enyl]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[3.1.1]hept-4-enyl]acetamide
PubChem CID142301212
Molecular FormulaC28H37FN8O
Molecular Weight520.66 g/mol
Exact Mass520.31
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[3.1.1]hept-4-enyl]acetamide
SMILES[H]/N=C/c1c(N2CCc3c(c(C)nn3CC3=C4CC(NC(=O)CN5CC(F)C5)(CC3)C4)C2)cc(C)nc1NC
InChIInChI=1S/C28H37FN8O/c1-17-8-25(22(11-30)27(31-3)32-17)36-7-5-24-23(15-36)18(2)34-37(24)12-19-4-6-28(9-20(19)10-28)33-26(38)16-35-13-21(29)14-35/h8,11,21,30H,4-7,9-10,12-16H2,1-3H3,(H,31,32)(H,33,38)/b30-11+
InChIKeyROGVVBKLEVOHON-KNBZMSCYSA-N
XLogP2.89
TPSA102.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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[3.1.1]hept-4-enyl]acetamide with MolForge

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Related Compounds

4-[1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]piperazin-2-one
CID 123133172
US20260028365, Example 282
CID 170730246
US20260028365, Example 283
CID 170730264
US20260028365, Example 226
CID 170730785
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
4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine
CID 139310412
N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide
CID 139310689
1-[2-(3,3-Difluoroazetidin-1-yl)-6-(trifluoromethyl)pyridin-4-yl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 141537988
7-[[1-[(4-Fluorophenyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202387
7-[[1-[3-(4-Fluorophenyl)propyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202512
7-[[1-[2-(4-Fluorophenyl)ethyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202520
1,5-Dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202558

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[3.1.1]hept-4-enyl]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[3.1.1]hept-4-enyl]acetamide (CID 142301212) 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[3.1.1]hept-4-enyl]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[3.1.1]hept-4-enyl]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[3.1.1]hept-4-enyl]acetamide is [H]/N=C/c1c(N2CCc3c(c(C)nn3CC3=C4CC(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[3.1.1]hept-4-enyl]acetamide?
The InChIKey is ROGVVBKLEVOHON-KNBZMSCYSA-N. The full InChI is InChI=1S/C28H37FN8O/c1-17-8-25(22(11-30)27(31-3)32-17)36-7-5-24-23(15-36)18(2)34-37(24)12-19-4-6-28(9-20(19)10-28)33-26(38)16-35-13-21(29)14-35/h8,11,21,30H,4-7,9-10,12-16H2,1-3H3,(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[3.1.1]hept-4-enyl]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[3.1.1]hept-4-enyl]acetamide has a molecular weight of 520.66 g/mol, XLogP of 2.89, 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[3.1.1]hept-4-enyl]acetamide is sourced from PubChem (CID 142301212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).