(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid

C33H26F5N5O5 — CID 146614696

IUPAC(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid
SMILESCn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)cc2cnccc21
InChIInChI=1S/C33H26F5N5O5/c1-42-26-6-8-39-15-18(26)11-22(31(42)45)21-5-4-17(20-3-2-7-40-29(20)21)12-25(32(46)47)41-30(44)28-23(34)13-19(14-24(28)35)43-9-10-48-16-27(43)33(36,37)38/h2-8,11,13-15,25,27H,9-10,12,16H2,1H3,(H,41,44)(H,46,47)/t25-,27-/m0/s1
InChIKeyBIVLOWKHRZRDBR-BDYUSTAISA-N
MW667.59 g/mol
LogP4.62
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614696) has the molecular formula C33H26F5N5O5 and a molecular weight of 667.59 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146614696
Molecular FormulaC33H26F5N5O5
Molecular Weight667.59 g/mol
Exact Mass667.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid
SMILESCn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)cc2cnccc21
InChIInChI=1S/C33H26F5N5O5/c1-42-26-6-8-39-15-18(26)11-22(31(42)45)21-5-4-17(20-3-2-7-40-29(20)21)12-25(32(46)47)41-30(44)28-23(34)13-19(14-24(28)35)43-9-10-48-16-27(43)33(36,37)38/h2-8,11,13-15,25,27H,9-10,12,16H2,1H3,(H,41,44)(H,46,47)/t25-,27-/m0/s1
InChIKeyBIVLOWKHRZRDBR-BDYUSTAISA-N
XLogP4.62
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-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-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid (CID 146614696) is (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid is Cn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)cc2cnccc21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is BIVLOWKHRZRDBR-BDYUSTAISA-N. The full InChI is InChI=1S/C33H26F5N5O5/c1-42-26-6-8-39-15-18(26)11-22(31(42)45)21-5-4-17(20-3-2-7-40-29(20)21)12-25(32(46)47)41-30(44)28-23(34)13-19(14-24(28)35)43-9-10-48-16-27(43)33(36,37)38/h2-8,11,13-15,25,27H,9-10,12,16H2,1H3,(H,41,44)(H,46,47)/t25-,27-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 667.59 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).