N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C29H28F2N6O3 — CID 25218738

IUPACN-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCN1CCN(Cc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)CC1
InChIInChI=1S/C29H28F2N6O3/c1-35-13-15-36(16-14-35)18-23-25(10-11-33-27(23)32)40-26-9-6-20(17-24(26)31)34-28(38)22-3-2-12-37(29(22)39)21-7-4-19(30)5-8-21/h2-12,17H,13-16,18H2,1H3,(H2,32,33)(H,34,38)
InChIKeyZDEHDNVROOCOTM-UHFFFAOYSA-N
MW546.58 g/mol
LogP3.88
Rot. Bonds7

About N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 25218738) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID25218738
Molecular FormulaC29H28F2N6O3
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC NameN-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCN1CCN(Cc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)CC1
InChIInChI=1S/C29H28F2N6O3/c1-35-13-15-36(16-14-35)18-23-25(10-11-33-27(23)32)40-26-9-6-20(17-24(26)31)34-28(38)22-3-2-12-37(29(22)39)21-7-4-19(30)5-8-21/h2-12,17H,13-16,18H2,1H3,(H2,32,33)(H,34,38)
InChIKeyZDEHDNVROOCOTM-UHFFFAOYSA-N
XLogP3.88
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
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1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
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N-{4-[(2-amino-3-ethynylpyridin-4-yl)oxy]-3-fluorophenyl}-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 25218742
2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
CID 16223106
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081760
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxamide
CID 21081770
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-(pyridin-3-yl)-1,2-dihydropyridine-3-carboxamide
CID 21081772

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 25218738) is N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is CN1CCN(Cc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)CC1.
What is the InChIKey of N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is ZDEHDNVROOCOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-35-13-15-36(16-14-35)18-23-25(10-11-33-27(23)32)40-26-9-6-20(17-24(26)31)34-28(38)22-3-2-12-37(29(22)39)21-7-4-19(30)5-8-21/h2-12,17H,13-16,18H2,1H3,(H2,32,33)(H,34,38).
What are the key properties of N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-amino-3-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 25218738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).