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

C34H29F4N5O5 — CID 146614795

IUPAC(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2cc3cnccc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C34H29F4N5O5/c1-18-12-21(43-10-11-48-17-28(43)34(36,37)38)15-25(35)29(18)31(44)41-26(33(46)47)14-19-5-6-23(30-22(19)4-3-8-40-30)24-13-20-16-39-9-7-27(20)42(2)32(24)45/h3-9,12-13,15-16,26,28H,10-11,14,17H2,1-2H3,(H,41,44)(H,46,47)/t26-,28+/m0/s1
InChIKeyDYFPAJYVSAEKIK-XTEPFMGCSA-N
MW663.63 g/mol
LogP4.79
Rot. Bonds7

About (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-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-fluoro-6-methyl-4-[(3R)-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 146614795) has the molecular formula C34H29F4N5O5 and a molecular weight of 663.63 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-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-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146614795
Molecular FormulaC34H29F4N5O5
Molecular Weight663.63 g/mol
Exact Mass663.21
IUPAC Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2cc3cnccc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C34H29F4N5O5/c1-18-12-21(43-10-11-48-17-28(43)34(36,37)38)15-25(35)29(18)31(44)41-26(33(46)47)14-19-5-6-23(30-22(19)4-3-8-40-30)24-13-20-16-39-9-7-27(20)42(2)32(24)45/h3-9,12-13,15-16,26,28H,10-11,14,17H2,1-2H3,(H,41,44)(H,46,47)/t26-,28+/m0/s1
InChIKeyDYFPAJYVSAEKIK-XTEPFMGCSA-N
XLogP4.79
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.63
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-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-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid (CID 146614795) is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-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-fluoro-6-methyl-4-[(3R)-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-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2cc3cnccc3n(C)c2=O)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-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 DYFPAJYVSAEKIK-XTEPFMGCSA-N. The full InChI is InChI=1S/C34H29F4N5O5/c1-18-12-21(43-10-11-48-17-28(43)34(36,37)38)15-25(35)29(18)31(44)41-26(33(46)47)14-19-5-6-23(30-22(19)4-3-8-40-30)24-13-20-16-39-9-7-27(20)42(2)32(24)45/h3-9,12-13,15-16,26,28H,10-11,14,17H2,1-2H3,(H,41,44)(H,46,47)/t26-,28+/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-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-fluoro-6-methyl-4-[(3R)-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 663.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-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 146614795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).