(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid

C34H26F6N4O4 — CID 146614498

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc2cc(F)ccc12
InChIInChI=1S/C34H26F6N4O4/c1-17-11-26(42-27-13-19(35)5-7-21(17)27)23-6-4-18(22-3-2-8-41-31(22)23)12-28(33(46)47)43-32(45)30-24(36)14-20(15-25(30)37)44-9-10-48-16-29(44)34(38,39)40/h2-8,11,13-15,28-29H,9-10,12,16H2,1H3,(H,43,45)(H,46,47)/t28-,29+/m0/s1
InChIKeyWPKUJRWISBVOGL-URLMMPGGSA-N
MW668.59 g/mol
LogP6.37
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614498) has the molecular formula C34H26F6N4O4 and a molecular weight of 668.59 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-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-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid
PubChem CID146614498
Molecular FormulaC34H26F6N4O4
Molecular Weight668.59 g/mol
Exact Mass668.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc2cc(F)ccc12
InChIInChI=1S/C34H26F6N4O4/c1-17-11-26(42-27-13-19(35)5-7-21(17)27)23-6-4-18(22-3-2-8-41-31(22)23)12-28(33(46)47)43-32(45)30-24(36)14-20(15-25(30)37)44-9-10-48-16-29(44)34(38,39)40/h2-8,11,13-15,28-29H,9-10,12,16H2,1H3,(H,43,45)(H,46,47)/t28-,29+/m0/s1
InChIKeyWPKUJRWISBVOGL-URLMMPGGSA-N
XLogP6.37
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.59
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-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-(7-fluoro-4-methylquinolin-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-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid (CID 146614498) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-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-(7-fluoro-4-methylquinolin-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-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid is Cc1cc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc2cc(F)ccc12.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid?
The InChIKey is WPKUJRWISBVOGL-URLMMPGGSA-N. The full InChI is InChI=1S/C34H26F6N4O4/c1-17-11-26(42-27-13-19(35)5-7-21(17)27)23-6-4-18(22-3-2-8-41-31(22)23)12-28(33(46)47)43-32(45)30-24(36)14-20(15-25(30)37)44-9-10-48-16-29(44)34(38,39)40/h2-8,11,13-15,28-29H,9-10,12,16H2,1H3,(H,43,45)(H,46,47)/t28-,29+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 668.59 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).