(2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid

C26H31F3N4O3 — CID 146208819

IUPAC(2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C26H31F3N4O3/c27-19-13-18(14-20(28)15-19)24(34)32-22(25(35)36)7-12-33-11-2-8-26(29,16-33)9-6-21-5-4-17-3-1-10-30-23(17)31-21/h4-5,13-15,22H,1-3,6-12,16H2,(H,30,31)(H,32,34)(H,35,36)/t22-,26-/m0/s1
InChIKeyFSAWHNRRSSYBTE-NVQXNPDNSA-N
MW504.55 g/mol
LogP3.73
Rot. Bonds9

About (2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid

(2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (PubChem CID 146208819) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is (2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
PubChem CID146208819
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC Name(2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C26H31F3N4O3/c27-19-13-18(14-20(28)15-19)24(34)32-22(25(35)36)7-12-33-11-2-8-26(29,16-33)9-6-21-5-4-17-3-1-10-30-23(17)31-21/h4-5,13-15,22H,1-3,6-12,16H2,(H,30,31)(H,32,34)(H,35,36)/t22-,26-/m0/s1
InChIKeyFSAWHNRRSSYBTE-NVQXNPDNSA-N
XLogP3.73
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (CID 146208819) is (2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CCC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cc(F)cc(F)c1.
What is the InChIKey of (2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The InChIKey is FSAWHNRRSSYBTE-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c27-19-13-18(14-20(28)15-19)24(34)32-22(25(35)36)7-12-33-11-2-8-26(29,16-33)9-6-21-5-4-17-3-1-10-30-23(17)31-21/h4-5,13-15,22H,1-3,6-12,16H2,(H,30,31)(H,32,34)(H,35,36)/t22-,26-/m0/s1.
What are the key properties of (2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
(2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid has a molecular weight of 504.55 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 146208819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).