6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide

C21H20F3N5O2 — CID 118416958

IUPAC6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide
SMILESCNCCCCOc1ncncc1NC(=O)c1ccc(F)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C21H20F3N5O2/c1-25-9-2-3-10-31-21-17(11-26-12-27-21)29-20(30)16-8-7-15(24)19(28-16)18-13(22)5-4-6-14(18)23/h4-8,11-12,25H,2-3,9-10H2,1H3,(H,29,30)
InChIKeyCFHGNLKFLDGNQZ-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.59
Rot. Bonds9

About 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide

6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide (PubChem CID 118416958) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide
PubChem CID118416958
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide
SMILESCNCCCCOc1ncncc1NC(=O)c1ccc(F)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C21H20F3N5O2/c1-25-9-2-3-10-31-21-17(11-26-12-27-21)29-20(30)16-8-7-15(24)19(28-16)18-13(22)5-4-6-14(18)23/h4-8,11-12,25H,2-3,9-10H2,1H3,(H,29,30)
InChIKeyCFHGNLKFLDGNQZ-UHFFFAOYSA-N
XLogP3.59
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-difluorophenyl)-N-[4-[3-(dimethylamino)propoxy]pyrimidin-5-yl]-5-fluoropyridine-2-carboxamide
CID 118416976
6-(2,6-difluorophenyl)-5-fluoro-N-[4-(4-hydroxybutoxy)-3-pyridinyl]pyridine-2-carboxamide
CID 118413553
5-amino-2-(2,6-difluorophenyl)-N-[4-(4-hydroxypentoxy)pyrimidin-5-yl]-1,3-thiazole-4-carboxamide
CID 71261535
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 70909330
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 143951540
N-[5-(1-amino-3-chloropropan-2-yl)oxy-1,2-thiazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;hydrochloride
CID 126744062
N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179581
3-amino-6-(2,6-difluorophenyl)-5-fluoro-N-[4-(piperidin-4-ylmethoxy)pyrimidin-5-yl]pyridine-2-carboxamide;hydrochloride
CID 126745065
N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid
CID 72550943
N-[3-(methylamino)propyl]pyrido[2,3-d]pyrimidine-7-carboxamide
CID 157128839

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide (CID 118416958) is 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide is CNCCCCOc1ncncc1NC(=O)c1ccc(F)c(-c2c(F)cccc2F)n1.
What is the InChIKey of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide?
The InChIKey is CFHGNLKFLDGNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-25-9-2-3-10-31-21-17(11-26-12-27-21)29-20(30)16-8-7-15(24)19(28-16)18-13(22)5-4-6-14(18)23/h4-8,11-12,25H,2-3,9-10H2,1H3,(H,29,30).
What are the key properties of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide?
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[4-(methylamino)butoxy]pyrimidin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118416958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).