2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide

C27H27F3N4O3 — CID 24783890

IUPAC2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide
SMILESCOc1ccc2ncc(F)c(/C=C/[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(N)=O)O3)c2n1
InChIInChI=1S/C27H27F3N4O3/c1-36-26-11-10-23-27(34-26)19(21(30)15-33-23)7-5-18-6-9-22(24(37-18)14-25(31)35)32-12-2-3-16-13-17(28)4-8-20(16)29/h2-5,7-8,10-11,13,15,18,22,24,32H,6,9,12,14H2,1H3,(H2,31,35)/b3-2+,7-5+/t18-,22-,24-/m1/s1
InChIKeyWZAIINZVRDGZAH-LSVRIVCFSA-N
MW512.53 g/mol
LogP4.16
Rot. Bonds9

About 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide

2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide (PubChem CID 24783890) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide
PubChem CID24783890
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide
SMILESCOc1ccc2ncc(F)c(/C=C/[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(N)=O)O3)c2n1
InChIInChI=1S/C27H27F3N4O3/c1-36-26-11-10-23-27(34-26)19(21(30)15-33-23)7-5-18-6-9-22(24(37-18)14-25(31)35)32-12-2-3-16-13-17(28)4-8-20(16)29/h2-5,7-8,10-11,13,15,18,22,24,32H,6,9,12,14H2,1H3,(H2,31,35)/b3-2+,7-5+/t18-,22-,24-/m1/s1
InChIKeyWZAIINZVRDGZAH-LSVRIVCFSA-N
XLogP4.16
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide?
The IUPAC name of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide (CID 24783890) is 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide.
What is the SMILES notation for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide?
The canonical SMILES for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide is COc1ccc2ncc(F)c(/C=C/[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(N)=O)O3)c2n1.
What is the InChIKey of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide?
The InChIKey is WZAIINZVRDGZAH-LSVRIVCFSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-36-26-11-10-23-27(34-26)19(21(30)15-33-23)7-5-18-6-9-22(24(37-18)14-25(31)35)32-12-2-3-16-13-17(28)4-8-20(16)29/h2-5,7-8,10-11,13,15,18,22,24,32H,6,9,12,14H2,1H3,(H2,31,35)/b3-2+,7-5+/t18-,22-,24-/m1/s1.
What are the key properties of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide?
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide has a molecular weight of 512.53 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetamide is sourced from PubChem (CID 24783890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).