6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C22H23F2N7O2 — CID 176874617

IUPAC6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cn4ncc5c4c(c3F)NC(=O)C5C)CC2)c(F)n1
InChIInChI=1S/C22H23F2N7O2/c1-12-14-9-26-31-11-13(17(23)18(19(14)31)28-21(12)32)10-29-5-7-30(8-6-29)16-4-3-15(22(33)25-2)27-20(16)24/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,25,33)(H,28,32)
InChIKeyBCBQLMJBGXYTIE-UHFFFAOYSA-N
MW455.47 g/mol
LogP1.74
Rot. Bonds4

About 6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 176874617) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID176874617
Molecular FormulaC22H23F2N7O2
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Name6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cn4ncc5c4c(c3F)NC(=O)C5C)CC2)c(F)n1
InChIInChI=1S/C22H23F2N7O2/c1-12-14-9-26-31-11-13(17(23)18(19(14)31)28-21(12)32)10-29-5-7-30(8-6-29)16-4-3-15(22(33)25-2)27-20(16)24/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,25,33)(H,28,32)
InChIKeyBCBQLMJBGXYTIE-UHFFFAOYSA-N
XLogP1.74
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-N-methyl-5-[4-[[(5R)-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176874611
6-fluoro-5-[4-[(7-fluoro-2,11-dimethyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171544967
6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169266052
6-fluoro-5-[4-[(7-fluoro-12-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176874604
5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen
CID 169189585
6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981497
6-fluoro-5-[4-[(3-fluoro-11-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171545008
6-fluoro-5-[4-[(8-fluoro-3-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169110715
6-fluoro-5-[4-[(6-fluoro-4-oxo-3,5-dihydro-1H-furo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 172560205
5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 169110463
6-fluoro-5-[4-[(6-fluoro-4-oxo-1,2,3,5-tetrahydrocyclopenta[c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 168982748
6-fluoro-5-[4-[(7-fluoro-5-oxo-6H-imidazo[1,2-c]quinazolin-8-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169266040

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 176874617) is 6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3cn4ncc5c4c(c3F)NC(=O)C5C)CC2)c(F)n1.
What is the InChIKey of 6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is BCBQLMJBGXYTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c1-12-14-9-26-31-11-13(17(23)18(19(14)31)28-21(12)32)10-29-5-7-30(8-6-29)16-4-3-15(22(33)25-2)27-20(16)24/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,25,33)(H,28,32).
What are the key properties of 6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 176874617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).