WJSJOSGXJSTSEE-QFIPXVFZSA-N

C₂₉H₁₈F₅N₃O₃ — CID 146566806

About WJSJOSGXJSTSEE-QFIPXVFZSA-N

WJSJOSGXJSTSEE-QFIPXVFZSA-N (PubChem CID 146566806) has the molecular formula C₂₉H₁₈F₅N₃O₃ and a molecular weight of 551.47 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: WJSJOSGXJSTSEE-QFIPXVFZSA-N
• PubChem CID: 146566806
• Molecular Formula: C₂₉H₁₈F₅N₃O₃
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.13
• IUPAC Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(-c2ncc3ccccc3c2C(F)(F)F)c2ncccc12)C(=O)O)c1c(F)cccc1F
• InChI: InChI=1S/C29H18F5N3O3/c30-20-8-3-9-21(31)23(20)27(38)37-22(28(39)40)13-15-10-11-19(25-18(15)7-4-12-35-25)26-24(29(32,33)34)17-6-2-1-5-16(17)14-36-26/h1-12,14,22H,13H2,(H,37,38)(H,39,40)/t22-/m0/s1
• InChIKey: WJSJOSGXJSTSEE-QFIPXVFZSA-N
• XLogP: 6.17
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of WJSJOSGXJSTSEE-QFIPXVFZSA-N?

The IUPAC name of WJSJOSGXJSTSEE-QFIPXVFZSA-N (CID 146566806) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid.

What is the SMILES notation for WJSJOSGXJSTSEE-QFIPXVFZSA-N?

The canonical SMILES for WJSJOSGXJSTSEE-QFIPXVFZSA-N is O=C(N[C@@H](Cc1ccc(-c2ncc3ccccc3c2C(F)(F)F)c2ncccc12)C(=O)O)c1c(F)cccc1F.

What is the InChIKey of WJSJOSGXJSTSEE-QFIPXVFZSA-N?

The InChIKey is WJSJOSGXJSTSEE-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H18F5N3O3/c30-20-8-3-9-21(31)23(20)27(38)37-22(28(39)40)13-15-10-11-19(25-18(15)7-4-12-35-25)26-24(29(32,33)34)17-6-2-1-5-16(17)14-36-26/h1-12,14,22H,13H2,(H,37,38)(H,39,40)/t22-/m0/s1.

What are the key properties of WJSJOSGXJSTSEE-QFIPXVFZSA-N?

WJSJOSGXJSTSEE-QFIPXVFZSA-N has a molecular weight of 551.47 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for WJSJOSGXJSTSEE-QFIPXVFZSA-N is sourced from PubChem (CID 146566806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146566806 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.