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

C31H27F5N4O5 — CID 146615535

IUPAC(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCOc1ccc(C)nc1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOCC3C(F)(F)F)cc2F)C(=O)O)c2cccnc12
InChIInChI=1S/C31H27F5N4O5/c1-16-5-8-24(44-2)28(38-16)20-7-6-17(19-4-3-9-37-27(19)20)12-23(30(42)43)39-29(41)26-21(32)13-18(14-22(26)33)40-10-11-45-15-25(40)31(34,35)36/h3-9,13-14,23,25H,10-12,15H2,1-2H3,(H,39,41)(H,42,43)/t23-,25?/m0/s1
InChIKeyLPSNKHNXVYYWCW-LFQPHHBNSA-N
MW630.57 g/mol
LogP5.09
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid (PubChem CID 146615535) has the molecular formula C31H27F5N4O5 and a molecular weight of 630.57 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid
PubChem CID146615535
Molecular FormulaC31H27F5N4O5
Molecular Weight630.57 g/mol
Exact Mass630.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCOc1ccc(C)nc1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOCC3C(F)(F)F)cc2F)C(=O)O)c2cccnc12
InChIInChI=1S/C31H27F5N4O5/c1-16-5-8-24(44-2)28(38-16)20-7-6-17(19-4-3-9-37-27(19)20)12-23(30(42)43)39-29(41)26-21(32)13-18(14-22(26)33)40-10-11-45-15-25(40)31(34,35)36/h3-9,13-14,23,25H,10-12,15H2,1-2H3,(H,39,41)(H,42,43)/t23-,25?/m0/s1
InChIKeyLPSNKHNXVYYWCW-LFQPHHBNSA-N
XLogP5.09
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)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-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid (CID 146615535) is (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid is COc1ccc(C)nc1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOCC3C(F)(F)F)cc2F)C(=O)O)c2cccnc12.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid?
The InChIKey is LPSNKHNXVYYWCW-LFQPHHBNSA-N. The full InChI is InChI=1S/C31H27F5N4O5/c1-16-5-8-24(44-2)28(38-16)20-7-6-17(19-4-3-9-37-27(19)20)12-23(30(42)43)39-29(41)26-21(32)13-18(14-22(26)33)40-10-11-45-15-25(40)31(34,35)36/h3-9,13-14,23,25H,10-12,15H2,1-2H3,(H,39,41)(H,42,43)/t23-,25?/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid has a molecular weight of 630.57 g/mol, XLogP of 5.09, 8 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-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).