(2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

C31H30F6N4O6 — CID 146614630

IUPAC(2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)c(F)c3F)C(=O)O)c3c2OCCC3)c(=O)n(C)c1C
InChIInChI=1S/C31H30F6N4O6/c1-14-15(2)40(3)29(43)26(38-14)18-7-6-16(17-5-4-9-47-27(17)18)11-20(30(44)45)39-28(42)23-19(32)12-21(24(33)25(23)34)41-8-10-46-13-22(41)31(35,36)37/h6-7,12,20,22H,4-5,8-11,13H2,1-3H3,(H,39,42)(H,44,45)/t20-,22+/m0/s1
InChIKeyJXAMGKWFUVEMBQ-RBBKRZOGSA-N
MW668.59 g/mol
LogP4.00
Rot. Bonds7

About (2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

(2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (PubChem CID 146614630) has the molecular formula C31H30F6N4O6 and a molecular weight of 668.59 g/mol. Its IUPAC name is (2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
PubChem CID146614630
Molecular FormulaC31H30F6N4O6
Molecular Weight668.59 g/mol
Exact Mass668.21
IUPAC Name(2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)c(F)c3F)C(=O)O)c3c2OCCC3)c(=O)n(C)c1C
InChIInChI=1S/C31H30F6N4O6/c1-14-15(2)40(3)29(43)26(38-14)18-7-6-16(17-5-4-9-47-27(17)18)11-20(30(44)45)39-28(42)23-19(32)12-21(24(33)25(23)34)41-8-10-46-13-22(41)31(35,36)37/h6-7,12,20,22H,4-5,8-11,13H2,1-3H3,(H,39,42)(H,44,45)/t20-,22+/m0/s1
InChIKeyJXAMGKWFUVEMBQ-RBBKRZOGSA-N
XLogP4.00
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (CID 146614630) is (2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is Cc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)c(F)c3F)C(=O)O)c3c2OCCC3)c(=O)n(C)c1C.
What is the InChIKey of (2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The InChIKey is JXAMGKWFUVEMBQ-RBBKRZOGSA-N. The full InChI is InChI=1S/C31H30F6N4O6/c1-14-15(2)40(3)29(43)26(38-14)18-7-6-16(17-5-4-9-47-27(17)18)11-20(30(44)45)39-28(42)23-19(32)12-21(24(33)25(23)34)41-8-10-46-13-22(41)31(35,36)37/h6-7,12,20,22H,4-5,8-11,13H2,1-3H3,(H,39,42)(H,44,45)/t20-,22+/m0/s1.
What are the key properties of (2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
(2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid has a molecular weight of 668.59 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,3,6-trifluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is sourced from PubChem (CID 146614630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).