(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid

C29H18F5N3O3 — CID 146566806

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ncc3ccccc3c2C(F)(F)F)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=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
InChIKeyWJSJOSGXJSTSEE-QFIPXVFZSA-N
MW551.47 g/mol
LogP6.17
Rot. Bonds6

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid (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(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid
PubChem CID146566806
Molecular FormulaC29H18F5N3O3
Molecular Weight551.47 g/mol
Exact Mass551.13
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ncc3ccccc3c2C(F)(F)F)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=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
InChIKeyWJSJOSGXJSTSEE-QFIPXVFZSA-N
XLogP6.17
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid (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 (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ncc3ccccc3c2C(F)(F)F)c2ncccc12)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid?
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 (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid 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 (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).