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

C28H35FN6O3 — CID 146209197

IUPAC(2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid
SMILESCn1ncc2ccc(C(=O)N[C@@H](CCN3CCC[C@](F)(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)cc21
InChIInChI=1S/C28H35FN6O3/c1-34-24-16-20(5-6-21(24)17-31-34)26(36)33-23(27(37)38)10-15-35-14-3-11-28(29,18-35)12-9-22-8-7-19-4-2-13-30-25(19)32-22/h5-8,16-17,23H,2-4,9-15,18H2,1H3,(H,30,32)(H,33,36)(H,37,38)/t23-,28-/m0/s1
InChIKeyJICYWLUEAYEBRM-FIPFOOKPSA-N
MW522.63 g/mol
LogP3.34
Rot. Bonds9

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

(2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid (PubChem CID 146209197) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is (2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid
PubChem CID146209197
Molecular FormulaC28H35FN6O3
Molecular Weight522.63 g/mol
Exact Mass522.28
IUPAC Name(2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid
SMILESCn1ncc2ccc(C(=O)N[C@@H](CCN3CCC[C@](F)(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)cc21
InChIInChI=1S/C28H35FN6O3/c1-34-24-16-20(5-6-21(24)17-31-34)26(36)33-23(27(37)38)10-15-35-14-3-11-28(29,18-35)12-9-22-8-7-19-4-2-13-30-25(19)32-22/h5-8,16-17,23H,2-4,9-15,18H2,1H3,(H,30,32)(H,33,36)(H,37,38)/t23-,28-/m0/s1
InChIKeyJICYWLUEAYEBRM-FIPFOOKPSA-N
XLogP3.34
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid (CID 146209197) is (2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid is Cn1ncc2ccc(C(=O)N[C@@H](CCN3CCC[C@](F)(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)cc21.
What is the InChIKey of (2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid?
The InChIKey is JICYWLUEAYEBRM-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-34-24-16-20(5-6-21(24)17-31-34)26(36)33-23(27(37)38)10-15-35-14-3-11-28(29,18-35)12-9-22-8-7-19-4-2-13-30-25(19)32-22/h5-8,16-17,23H,2-4,9-15,18H2,1H3,(H,30,32)(H,33,36)(H,37,38)/t23-,28-/m0/s1.
What are the key properties of (2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid?
(2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid has a molecular weight of 522.63 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(1-methylindazole-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 146209197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).