N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide

C30H34F2N4O4 — CID 67996459

IUPACN-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide
SMILESCOc1ccc2nccc(C[C@H](O)[C@@H]3CC[C@@H](NCC=Cc4cc(F)ccc4F)[C@@H](CC(=O)NC4CC4)O3)c2n1
InChIInChI=1S/C30H34F2N4O4/c1-39-29-11-9-24-30(36-29)19(12-14-34-24)16-25(37)26-10-8-23(27(40-26)17-28(38)35-21-5-6-21)33-13-2-3-18-15-20(31)4-7-22(18)32/h2-4,7,9,11-12,14-15,21,23,25-27,33,37H,5-6,8,10,13,16-17H2,1H3,(H,35,38)/t23-,25+,26+,27-/m1/s1
InChIKeyQJOYBUMPQNKZLA-GYUKIKGESA-N
MW552.62 g/mol
LogP3.71
Rot. Bonds11

About N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide

N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide (PubChem CID 67996459) has the molecular formula C30H34F2N4O4 and a molecular weight of 552.62 g/mol. Its IUPAC name is N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide
PubChem CID67996459
Molecular FormulaC30H34F2N4O4
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC NameN-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide
SMILESCOc1ccc2nccc(C[C@H](O)[C@@H]3CC[C@@H](NCC=Cc4cc(F)ccc4F)[C@@H](CC(=O)NC4CC4)O3)c2n1
InChIInChI=1S/C30H34F2N4O4/c1-39-29-11-9-24-30(36-29)19(12-14-34-24)16-25(37)26-10-8-23(27(40-26)17-28(38)35-21-5-6-21)33-13-2-3-18-15-20(31)4-7-22(18)32/h2-4,7,9,11-12,14-15,21,23,25-27,33,37H,5-6,8,10,13,16-17H2,1H3,(H,35,38)/t23-,25+,26+,27-/m1/s1
InChIKeyQJOYBUMPQNKZLA-GYUKIKGESA-N
XLogP3.71
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide (CID 67996459) is N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide is COc1ccc2nccc(C[C@H](O)[C@@H]3CC[C@@H](NCC=Cc4cc(F)ccc4F)[C@@H](CC(=O)NC4CC4)O3)c2n1.
What is the InChIKey of N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide?
The InChIKey is QJOYBUMPQNKZLA-GYUKIKGESA-N. The full InChI is InChI=1S/C30H34F2N4O4/c1-39-29-11-9-24-30(36-29)19(12-14-34-24)16-25(37)26-10-8-23(27(40-26)17-28(38)35-21-5-6-21)33-13-2-3-18-15-20(31)4-7-22(18)32/h2-4,7,9,11-12,14-15,21,23,25-27,33,37H,5-6,8,10,13,16-17H2,1H3,(H,35,38)/t23-,25+,26+,27-/m1/s1.
What are the key properties of N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide?
N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide has a molecular weight of 552.62 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide is sourced from PubChem (CID 67996459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).