6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C20H25F2N7O3 — CID 172603470

IUPAC6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccnc(NC(=O)NCCO)c3F)CC2)c(F)n1
InChIInChI=1S/C20H25F2N7O3/c1-23-19(31)14-2-3-15(17(22)26-14)29-9-7-28(8-10-29)12-13-4-5-24-18(16(13)21)27-20(32)25-6-11-30/h2-5,30H,6-12H2,1H3,(H,23,31)(H2,24,25,27,32)
InChIKeyAPGCNNCQRBPPHH-UHFFFAOYSA-N
MW449.46 g/mol
LogP0.55
Rot. Bonds7

About 6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 172603470) has the molecular formula C20H25F2N7O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID172603470
Molecular FormulaC20H25F2N7O3
Molecular Weight449.46 g/mol
Exact Mass449.20
IUPAC Name6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccnc(NC(=O)NCCO)c3F)CC2)c(F)n1
InChIInChI=1S/C20H25F2N7O3/c1-23-19(31)14-2-3-15(17(22)26-14)29-9-7-28(8-10-29)12-13-4-5-24-18(16(13)21)27-20(32)25-6-11-30/h2-5,30H,6-12H2,1H3,(H,23,31)(H2,24,25,27,32)
InChIKeyAPGCNNCQRBPPHH-UHFFFAOYSA-N
XLogP0.55
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

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-[(7-fluoro-5-oxo-6H-imidazo[1,2-c]quinazolin-8-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169266040
6-fluoro-5-[4-[(8-fluoro-3-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169110715
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-[(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-[(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
6-fluoro-N-methyl-5-[4-[[3-(1,3-thiazol-2-ylamino)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 177246244
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
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
N-cyclopropyl-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169110805
6-fluoro-N-methyl-5-[4-[(6-methyl-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 171572839

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 172603470) is 6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccnc(NC(=O)NCCO)c3F)CC2)c(F)n1.
What is the InChIKey of 6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is APGCNNCQRBPPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O3/c1-23-19(31)14-2-3-15(17(22)26-14)29-9-7-28(8-10-29)12-13-4-5-24-18(16(13)21)27-20(32)25-6-11-30/h2-5,30H,6-12H2,1H3,(H,23,31)(H2,24,25,27,32).
What are the key properties of 6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-[[3-fluoro-2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 172603470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).