6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane

C31H32F2N4O4 — CID 145351788

IUPAC6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane
SMILESCC.CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(OCCN5CC(F)(F)C5)cc4)c3)ccc12
InChIInChI=1S/C29H26F2N4O4.C2H6/c1-32-28(37)25-4-2-3-20-15-22(9-10-24(20)25)39-23-11-12-33-26(16-23)34-27(36)19-5-7-21(8-6-19)38-14-13-35-17-29(30,31)18-35;1-2/h2-12,15-16H,13-14,17-18H2,1H3,(H,32,37)(H,33,34,36);1-2H3
InChIKeyLAHIQWVSKITKIC-UHFFFAOYSA-N
MW562.62 g/mol
LogP5.99
Rot. Bonds9

About 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane

6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane (PubChem CID 145351788) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane.

Molecular Properties

Compound Name6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane
PubChem CID145351788
Molecular FormulaC31H32F2N4O4
Molecular Weight562.62 g/mol
Exact Mass562.24
IUPAC Name6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane
SMILESCC.CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(OCCN5CC(F)(F)C5)cc4)c3)ccc12
InChIInChI=1S/C29H26F2N4O4.C2H6/c1-32-28(37)25-4-2-3-20-15-22(9-10-24(20)25)39-23-11-12-33-26(16-23)34-27(36)19-5-7-21(8-6-19)38-14-13-35-17-29(30,31)18-35;1-2/h2-12,15-16H,13-14,17-18H2,1H3,(H,32,37)(H,33,34,36);1-2H3
InChIKeyLAHIQWVSKITKIC-UHFFFAOYSA-N
XLogP5.99
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Risimtinib
CID 145351764
Benzamide,3-(1-amino-1-methylethyl)-N-[(2R)-1,2,3,4-tetrahydro-7-[(5,6,7,8-tetrahydro-7-oxo-1,8-naphthyridin-4-yl)oxy]-2-naphthalenyl]-5-(trifluoromethyl)-
CID 50992247
N-methyl-6-[[2-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351804
(2s)-N-[3-(2-Aminopropan-2-Yl)-5-(Trifluoromethyl)phenyl]-7-[(7-Oxo-5,6,7,8-Tetrahydro-1,8-Naphthyridin-4-Yl)oxy]-1,2,3,4-Tetrahydronaphthalene-2-Carboxamide
CID 50937465
3-methoxy-N-(4-methyl-2-pyridyl)-2-naphthamide
CID 16391032
3-ethoxy-N-pyridin-2-ylnaphthalene-2-carboxamide
CID 5302933
3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;hydrochloride
CID 46847263
Benzamide,3-[(dimethylamino)methyl]-N-[(2R)-1,2,3,4-tetrahydro-7-[(5,6,7,8-tetrahydro-7-oxo-1,8-naphthyridin-4-yl)oxy]-2-naphthalenyl]-5-(trifluoroMethyl)-
CID 50990961
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-({2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}oxy)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51354885
(2S)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-({2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}oxy)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355181
(2R)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-({2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}oxy)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355182
7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-yl}oxy)-N-[3-[(isopropylamino)methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355459

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane?
The IUPAC name of 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane (CID 145351788) is 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane.
What is the SMILES notation for 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane?
The canonical SMILES for 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane is CC.CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(OCCN5CC(F)(F)C5)cc4)c3)ccc12.
What is the InChIKey of 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane?
The InChIKey is LAHIQWVSKITKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O4.C2H6/c1-32-28(37)25-4-2-3-20-15-22(9-10-24(20)25)39-23-11-12-33-26(16-23)34-27(36)19-5-7-21(8-6-19)38-14-13-35-17-29(30,31)18-35;1-2/h2-12,15-16H,13-14,17-18H2,1H3,(H,32,37)(H,33,34,36);1-2H3.
What are the key properties of 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane?
6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane has a molecular weight of 562.62 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide;ethane is sourced from PubChem (CID 145351788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).