2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid

C26H26F2N4O5 — CID 24782867

IUPAC2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid
SMILESCOc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(=O)O)O3)c2n1
InChIInChI=1S/C26H26F2N4O5/c1-36-23-9-7-19-25(32-23)20(10-12-30-19)31-26(35)21-8-6-18(22(37-21)14-24(33)34)29-11-2-3-15-13-16(27)4-5-17(15)28/h2-5,7,9-10,12-13,18,21-22,29H,6,8,11,14H2,1H3,(H,33,34)(H,30,31,35)/b3-2+/t18-,21+,22-/m1/s1
InChIKeyKUMUGTNEFWBNJZ-HDDKHUTJSA-N
MW512.51 g/mol
LogP3.55
Rot. Bonds9

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

2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid (PubChem CID 24782867) has the molecular formula C26H26F2N4O5 and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid
PubChem CID24782867
Molecular FormulaC26H26F2N4O5
Molecular Weight512.51 g/mol
Exact Mass512.19
IUPAC Name2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid
SMILESCOc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(=O)O)O3)c2n1
InChIInChI=1S/C26H26F2N4O5/c1-36-23-9-7-19-25(32-23)20(10-12-30-19)31-26(35)21-8-6-18(22(37-21)14-24(33)34)29-11-2-3-15-13-16(27)4-5-17(15)28/h2-5,7,9-10,12-13,18,21-22,29H,6,8,11,14H2,1H3,(H,33,34)(H,30,31,35)/b3-2+/t18-,21+,22-/m1/s1
InChIKeyKUMUGTNEFWBNJZ-HDDKHUTJSA-N
XLogP3.55
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[2-(3,5-difluorophenoxy)ethylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)piperidine-1-carboxamide;oxalic acid
CID 44535050
N-(3,5-difluorophenyl)-2-[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]acetamide;oxalic acid
CID 44535067
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride
CID 91800757
NBTIs-IN-5
CID 163408985
4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide
CID 56643544
4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide
CID 57394046
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide
CID 57397589
N-(6-methoxy-1,5-naphthyridin-4-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 166625800
1-[2-(2,3-difluorophenyl)ethyl]-N-(6-methoxy-1,5-naphthyridin-4-yl)piperidine-4-carboxamide
CID 166625990
1-[2-(2-fluorophenyl)ethyl]-N-(6-methoxy-1,5-naphthyridin-4-yl)piperidine-4-carboxamide
CID 166626179
1-[2-(3,5-difluorophenyl)ethyl]-N-(6-methoxy-1,5-naphthyridin-4-yl)piperidine-4-carboxamide
CID 166626216
1-[2-(2,4-difluorophenyl)ethyl]-N-(6-methoxy-1,5-naphthyridin-4-yl)piperidine-4-carboxamide
CID 166627542

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid (CID 24782867) is 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid is COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(=O)O)O3)c2n1.
What is the InChIKey of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid?
The InChIKey is KUMUGTNEFWBNJZ-HDDKHUTJSA-N. The full InChI is InChI=1S/C26H26F2N4O5/c1-36-23-9-7-19-25(32-23)20(10-12-30-19)31-26(35)21-8-6-18(22(37-21)14-24(33)34)29-11-2-3-15-13-16(27)4-5-17(15)28/h2-5,7,9-10,12-13,18,21-22,29H,6,8,11,14H2,1H3,(H,33,34)(H,30,31,35)/b3-2+/t18-,21+,22-/m1/s1.
What are the key properties of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid?
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid has a molecular weight of 512.51 g/mol, XLogP of 3.55, 9 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-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 24782867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).