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

C26H37F3N4O3 — CID 146209196

IUPAC(2S)-2-[(4,4-difluorocyclohexanecarbonyl)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)C1CCC(F)(F)CC1
InChIInChI=1S/C26H37F3N4O3/c27-25(11-8-20-5-4-18-3-1-14-30-22(18)31-20)10-2-15-33(17-25)16-9-21(24(35)36)32-23(34)19-6-12-26(28,29)13-7-19/h4-5,19,21H,1-3,6-17H2,(H,30,31)(H,32,34)(H,35,36)/t21-,25-/m0/s1
InChIKeyGQNYZMHUMZBXAK-OFVILXPXSA-N
MW510.60 g/mol
LogP3.96
Rot. Bonds9

About (2S)-2-[(4,4-difluorocyclohexanecarbonyl)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-[(4,4-difluorocyclohexanecarbonyl)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 146209196) has the molecular formula C26H37F3N4O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is (2S)-2-[(4,4-difluorocyclohexanecarbonyl)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-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
PubChem CID146209196
Molecular FormulaC26H37F3N4O3
Molecular Weight510.60 g/mol
Exact Mass510.28
IUPAC Name(2S)-2-[(4,4-difluorocyclohexanecarbonyl)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)C1CCC(F)(F)CC1
InChIInChI=1S/C26H37F3N4O3/c27-25(11-8-20-5-4-18-3-1-14-30-22(18)31-20)10-2-15-33(17-25)16-9-21(24(35)36)32-23(34)19-6-12-26(28,29)13-7-19/h4-5,19,21H,1-3,6-17H2,(H,30,31)(H,32,34)(H,35,36)/t21-,25-/m0/s1
InChIKeyGQNYZMHUMZBXAK-OFVILXPXSA-N
XLogP3.96
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4,4-difluorocyclohexanecarbonyl)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-[(4,4-difluorocyclohexanecarbonyl)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-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (CID 146209196) is (2S)-2-[(4,4-difluorocyclohexanecarbonyl)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-[(4,4-difluorocyclohexanecarbonyl)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-[(4,4-difluorocyclohexanecarbonyl)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)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-2-[(4,4-difluorocyclohexanecarbonyl)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 GQNYZMHUMZBXAK-OFVILXPXSA-N. The full InChI is InChI=1S/C26H37F3N4O3/c27-25(11-8-20-5-4-18-3-1-14-30-22(18)31-20)10-2-15-33(17-25)16-9-21(24(35)36)32-23(34)19-6-12-26(28,29)13-7-19/h4-5,19,21H,1-3,6-17H2,(H,30,31)(H,32,34)(H,35,36)/t21-,25-/m0/s1.
What are the key properties of (2S)-2-[(4,4-difluorocyclohexanecarbonyl)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-[(4,4-difluorocyclohexanecarbonyl)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 510.60 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,4-difluorocyclohexanecarbonyl)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 146209196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).