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

C29H24F5N5O4 — CID 146614511

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1
InChIInChI=1S/C29H24F5N5O4/c1-15-6-8-36-26(37-15)19-5-4-16(18-3-2-7-35-25(18)19)11-22(28(41)42)38-27(40)24-20(30)12-17(13-21(24)31)39-9-10-43-14-23(39)29(32,33)34/h2-8,12-13,22-23H,9-11,14H2,1H3,(H,38,40)(H,41,42)/t22-,23+/m0/s1
InChIKeySPKKTHQMTGMBIF-XZOQPEGZSA-N
MW601.53 g/mol
LogP4.47
Rot. Bonds7

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614511) has the molecular formula C29H24F5N5O4 and a molecular weight of 601.53 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
PubChem CID146614511
Molecular FormulaC29H24F5N5O4
Molecular Weight601.53 g/mol
Exact Mass601.17
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1
InChIInChI=1S/C29H24F5N5O4/c1-15-6-8-36-26(37-15)19-5-4-16(18-3-2-7-35-25(18)19)11-22(28(41)42)38-27(40)24-20(30)12-17(13-21(24)31)39-9-10-43-14-23(39)29(32,33)34/h2-8,12-13,22-23H,9-11,14H2,1H3,(H,38,40)(H,41,42)/t22-,23+/m0/s1
InChIKeySPKKTHQMTGMBIF-XZOQPEGZSA-N
XLogP4.47
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid (CID 146614511) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid is Cc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The InChIKey is SPKKTHQMTGMBIF-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H24F5N5O4/c1-15-6-8-36-26(37-15)19-5-4-16(18-3-2-7-35-25(18)19)11-22(28(41)42)38-27(40)24-20(30)12-17(13-21(24)31)39-9-10-43-14-23(39)29(32,33)34/h2-8,12-13,22-23H,9-11,14H2,1H3,(H,38,40)(H,41,42)/t22-,23+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 601.53 g/mol, XLogP of 4.47, 7 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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).