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

C29H26F2N4O4 — CID 145351743

IUPAC6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(OCCN5CC(F)(F)C5)cc4)c3)ccc12
InChIInChI=1S/C29H26F2N4O4/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/h2-12,15-16H,13-14,17-18H2,1H3,(H,32,37)(H,33,34,36)
InChIKeyRMNXCIWSMLWPBF-UHFFFAOYSA-N
MW532.55 g/mol
LogP4.97
Rot. Bonds9

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

6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide (PubChem CID 145351743) has the molecular formula C29H26F2N4O4 and a molecular weight of 532.55 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.

Molecular Properties

Compound Name6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
PubChem CID145351743
Molecular FormulaC29H26F2N4O4
Molecular Weight532.55 g/mol
Exact Mass532.19
IUPAC Name6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(OCCN5CC(F)(F)C5)cc4)c3)ccc12
InChIInChI=1S/C29H26F2N4O4/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/h2-12,15-16H,13-14,17-18H2,1H3,(H,32,37)(H,33,34,36)
InChIKeyRMNXCIWSMLWPBF-UHFFFAOYSA-N
XLogP4.97
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide (CID 145351743) is 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide.
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?
The canonical SMILES for 6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide is 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?
The InChIKey is RMNXCIWSMLWPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O4/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/h2-12,15-16H,13-14,17-18H2,1H3,(H,32,37)(H,33,34,36).
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?
6-[[2-[[4-[2-(3,3-difluoroazetidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide has a molecular weight of 532.55 g/mol, XLogP of 4.97, 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 is sourced from PubChem (CID 145351743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).