(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid

C31H28ClF4N5O5 — CID 146614762

IUPAC(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3Cl)C(=O)O)c3cccnc23)c(=O)n(C)c1C
InChIInChI=1S/C31H28ClF4N5O5/c1-15-16(2)40(3)29(43)27(38-15)20-7-6-17(19-5-4-8-37-26(19)20)11-23(30(44)45)39-28(42)25-21(32)12-18(13-22(25)33)41-9-10-46-14-24(41)31(34,35)36/h4-8,12-13,23-24H,9-11,14H2,1-3H3,(H,39,42)(H,44,45)/t23-,24+/m0/s1
InChIKeyWMLFWBSXPAGLIV-BJKOFHAPSA-N
MW662.04 g/mol
LogP4.60
Rot. Bonds7

About (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614762) has the molecular formula C31H28ClF4N5O5 and a molecular weight of 662.04 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid
PubChem CID146614762
Molecular FormulaC31H28ClF4N5O5
Molecular Weight662.04 g/mol
Exact Mass661.17
IUPAC Name(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3Cl)C(=O)O)c3cccnc23)c(=O)n(C)c1C
InChIInChI=1S/C31H28ClF4N5O5/c1-15-16(2)40(3)29(43)27(38-15)20-7-6-17(19-5-4-8-37-26(19)20)11-23(30(44)45)39-28(42)25-21(32)12-18(13-22(25)33)41-9-10-46-14-24(41)31(34,35)36/h4-8,12-13,23-24H,9-11,14H2,1-3H3,(H,39,42)(H,44,45)/t23-,24+/m0/s1
InChIKeyWMLFWBSXPAGLIV-BJKOFHAPSA-N
XLogP4.60
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.04
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-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-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid (CID 146614762) is (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid is Cc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3Cl)C(=O)O)c3cccnc23)c(=O)n(C)c1C.
What is the InChIKey of (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid?
The InChIKey is WMLFWBSXPAGLIV-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H28ClF4N5O5/c1-15-16(2)40(3)29(43)27(38-15)20-7-6-17(19-5-4-8-37-26(19)20)11-23(30(44)45)39-28(42)25-21(32)12-18(13-22(25)33)41-9-10-46-14-24(41)31(34,35)36/h4-8,12-13,23-24H,9-11,14H2,1-3H3,(H,39,42)(H,44,45)/t23-,24+/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 662.04 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).