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

C29H32F2N4O4 — CID 67995837

IUPAC2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1ccc2nccc(C=C[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(=O)NCCO)O3)c2n1
InChIInChI=1S/C29H32F2N4O4/c1-38-28-11-10-25-29(35-28)19(12-14-33-25)4-6-22-7-9-24(26(39-22)18-27(37)34-15-16-36)32-13-2-3-20-17-21(30)5-8-23(20)31/h2-6,8,10-12,14,17,22,24,26,32,36H,7,9,13,15-16,18H2,1H3,(H,34,37)/b3-2+,6-4?/t22-,24-,26-/m1/s1
InChIKeyTXALGLMMOCTFRM-PRBBPZOMSA-N
MW538.60 g/mol
LogP3.65
Rot. Bonds11

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

2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 67995837) has the molecular formula C29H32F2N4O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID67995837
Molecular FormulaC29H32F2N4O4
Molecular Weight538.60 g/mol
Exact Mass538.24
IUPAC Name2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1ccc2nccc(C=C[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(=O)NCCO)O3)c2n1
InChIInChI=1S/C29H32F2N4O4/c1-38-28-11-10-25-29(35-28)19(12-14-33-25)4-6-22-7-9-24(26(39-22)18-27(37)34-15-16-36)32-13-2-3-20-17-21(30)5-8-23(20)31/h2-6,8,10-12,14,17,22,24,26,32,36H,7,9,13,15-16,18H2,1H3,(H,34,37)/b3-2+,6-4?/t22-,24-,26-/m1/s1
InChIKeyTXALGLMMOCTFRM-PRBBPZOMSA-N
XLogP3.65
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide (CID 67995837) is 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide is COc1ccc2nccc(C=C[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(=O)NCCO)O3)c2n1.
What is the InChIKey of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is TXALGLMMOCTFRM-PRBBPZOMSA-N. The full InChI is InChI=1S/C29H32F2N4O4/c1-38-28-11-10-25-29(35-28)19(12-14-33-25)4-6-22-7-9-24(26(39-22)18-27(37)34-15-16-36)32-13-2-3-20-17-21(30)5-8-23(20)31/h2-6,8,10-12,14,17,22,24,26,32,36H,7,9,13,15-16,18H2,1H3,(H,34,37)/b3-2+,6-4?/t22-,24-,26-/m1/s1.
What are the key properties of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide?
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 538.60 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 67995837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).