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

C33H26F8N4O5 — CID 146614666

IUPAC(2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2nccc(OC3CC3)c2C(F)(F)F)c2ncccc12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H26F8N4O5/c34-21-13-17(45-10-11-49-15-25(45)32(36,37)38)14-22(35)26(21)30(46)44-23(31(47)48)12-16-3-6-20(28-19(16)2-1-8-42-28)29-27(33(39,40)41)24(7-9-43-29)50-18-4-5-18/h1-3,6-9,13-14,18,23,25H,4-5,10-12,15H2,(H,44,46)(H,47,48)/t23-,25+/m0/s1
InChIKeyICNLSWFXIOEOPN-UKILVPOCSA-N
MW710.58 g/mol
LogP6.33
Rot. Bonds9

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

(2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146614666) has the molecular formula C33H26F8N4O5 and a molecular weight of 710.58 g/mol. Its IUPAC name is (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146614666
Molecular FormulaC33H26F8N4O5
Molecular Weight710.58 g/mol
Exact Mass710.18
IUPAC Name(2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2nccc(OC3CC3)c2C(F)(F)F)c2ncccc12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H26F8N4O5/c34-21-13-17(45-10-11-49-15-25(45)32(36,37)38)14-22(35)26(21)30(46)44-23(31(47)48)12-16-3-6-20(28-19(16)2-1-8-42-28)29-27(33(39,40)41)24(7-9-43-29)50-18-4-5-18/h1-3,6-9,13-14,18,23,25H,4-5,10-12,15H2,(H,44,46)(H,47,48)/t23-,25+/m0/s1
InChIKeyICNLSWFXIOEOPN-UKILVPOCSA-N
XLogP6.33
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.58
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146614666) is (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2nccc(OC3CC3)c2C(F)(F)F)c2ncccc12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is ICNLSWFXIOEOPN-UKILVPOCSA-N. The full InChI is InChI=1S/C33H26F8N4O5/c34-21-13-17(45-10-11-49-15-25(45)32(36,37)38)14-22(35)26(21)30(46)44-23(31(47)48)12-16-3-6-20(28-19(16)2-1-8-42-28)29-27(33(39,40)41)24(7-9-43-29)50-18-4-5-18/h1-3,6-9,13-14,18,23,25H,4-5,10-12,15H2,(H,44,46)(H,47,48)/t23-,25+/m0/s1.
What are the key properties of (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 710.58 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[4-cyclopropyloxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).