(3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid

C28H30F3N3O4 — CID 25114629

IUPAC(3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c(C(O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2n1
InChIInChI=1S/C28H30F3N3O4/c1-38-24-8-6-22-27(33-24)26(21(31)13-32-22)23(35)7-5-15-9-10-34(14-18(15)28(36)37)17-11-16(12-17)25-19(29)3-2-4-20(25)30/h2-4,6,8,13,15-18,23,35H,5,7,9-12,14H2,1H3,(H,36,37)/t15-,16?,17?,18+,23?/m1/s1
InChIKeyZZEFVGNVSJWANE-DLHRMPCLSA-N
MW529.56 g/mol
LogP4.84
Rot. Bonds8

About (3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid

(3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid (PubChem CID 25114629) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
PubChem CID25114629
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name(3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c(C(O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2n1
InChIInChI=1S/C28H30F3N3O4/c1-38-24-8-6-22-27(33-24)26(21(31)13-32-22)23(35)7-5-15-9-10-34(14-18(15)28(36)37)17-11-16(12-17)25-19(29)3-2-4-20(25)30/h2-4,6,8,13,15-18,23,35H,5,7,9-12,14H2,1H3,(H,36,37)/t15-,16?,17?,18+,23?/m1/s1
InChIKeyZZEFVGNVSJWANE-DLHRMPCLSA-N
XLogP4.84
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid (CID 25114629) is (3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid is COc1ccc2ncc(F)c(C(O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2n1.
What is the InChIKey of (3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
The InChIKey is ZZEFVGNVSJWANE-DLHRMPCLSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-38-24-8-6-22-27(33-24)26(21(31)13-32-22)23(35)7-5-15-9-10-34(14-18(15)28(36)37)17-11-16(12-17)25-19(29)3-2-4-20(25)30/h2-4,6,8,13,15-18,23,35H,5,7,9-12,14H2,1H3,(H,36,37)/t15-,16?,17?,18+,23?/m1/s1.
What are the key properties of (3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
(3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid has a molecular weight of 529.56 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[3-(2,6-difluorophenyl)cyclobutyl]-4-[3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 25114629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).