(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid

C31H28F5N5O4 — CID 146614693

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1nc(C)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc1C
InChIInChI=1S/C31H28F5N5O4/c1-15-16(2)39-27(17(3)38-15)21-7-6-18(20-5-4-8-37-28(20)21)11-24(30(43)44)40-29(42)26-22(32)12-19(13-23(26)33)41-9-10-45-14-25(41)31(34,35)36/h4-8,12-13,24-25H,9-11,14H2,1-3H3,(H,40,42)(H,43,44)/t24-,25+/m0/s1
InChIKeyJICUFUZRNTZZKX-LOSJGSFVSA-N
MW629.59 g/mol
LogP5.09
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614693) has the molecular formula C31H28F5N5O4 and a molecular weight of 629.59 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid
PubChem CID146614693
Molecular FormulaC31H28F5N5O4
Molecular Weight629.59 g/mol
Exact Mass629.21
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1nc(C)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc1C
InChIInChI=1S/C31H28F5N5O4/c1-15-16(2)39-27(17(3)38-15)21-7-6-18(20-5-4-8-37-28(20)21)11-24(30(43)44)40-29(42)26-22(32)12-19(13-23(26)33)41-9-10-45-14-25(41)31(34,35)36/h4-8,12-13,24-25H,9-11,14H2,1-3H3,(H,40,42)(H,43,44)/t24-,25+/m0/s1
InChIKeyJICUFUZRNTZZKX-LOSJGSFVSA-N
XLogP5.09
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid (CID 146614693) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid is Cc1nc(C)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc1C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid?
The InChIKey is JICUFUZRNTZZKX-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H28F5N5O4/c1-15-16(2)39-27(17(3)38-15)21-7-6-18(20-5-4-8-37-28(20)21)11-24(30(43)44)40-29(42)26-22(32)12-19(13-23(26)33)41-9-10-45-14-25(41)31(34,35)36/h4-8,12-13,24-25H,9-11,14H2,1-3H3,(H,40,42)(H,43,44)/t24-,25+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 629.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).