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

C27H20F5N3O3 — CID 146566632

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)nc1C
InChIInChI=1S/C27H20F5N3O3/c1-13-11-18(27(30,31)32)24(34-14(13)2)17-9-8-15(16-5-4-10-33-23(16)17)12-21(26(37)38)35-25(36)22-19(28)6-3-7-20(22)29/h3-11,21H,12H2,1-2H3,(H,35,36)(H,37,38)/t21-/m0/s1
InChIKeyMPXQACGANYHMLC-NRFANRHFSA-N
MW529.47 g/mol
LogP5.64
Rot. Bonds6

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

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146566632) has the molecular formula C27H20F5N3O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146566632
Molecular FormulaC27H20F5N3O3
Molecular Weight529.47 g/mol
Exact Mass529.14
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)nc1C
InChIInChI=1S/C27H20F5N3O3/c1-13-11-18(27(30,31)32)24(34-14(13)2)17-9-8-15(16-5-4-10-33-23(16)17)12-21(26(37)38)35-25(36)22-19(28)6-3-7-20(22)29/h3-11,21H,12H2,1-2H3,(H,35,36)(H,37,38)/t21-/m0/s1
InChIKeyMPXQACGANYHMLC-NRFANRHFSA-N
XLogP5.64
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 55.64
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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (CID 146566632) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)nc1C.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is MPXQACGANYHMLC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H20F5N3O3/c1-13-11-18(27(30,31)32)24(34-14(13)2)17-9-8-15(16-5-4-10-33-23(16)17)12-21(26(37)38)35-25(36)22-19(28)6-3-7-20(22)29/h3-11,21H,12H2,1-2H3,(H,35,36)(H,37,38)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 529.47 g/mol, XLogP of 5.64, 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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).