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

C32H26F8N4O5 — CID 146615047

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCCOc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1C(F)(F)F
InChIInChI=1S/C32H26F8N4O5/c1-2-49-23-7-9-42-28(26(23)32(38,39)40)19-6-5-16(18-4-3-8-41-27(18)19)12-22(30(46)47)43-29(45)25-20(33)13-17(14-21(25)34)44-10-11-48-15-24(44)31(35,36)37/h3-9,13-14,22,24H,2,10-12,15H2,1H3,(H,43,45)(H,46,47)/t22-,24+/m0/s1
InChIKeyJBBHDMOQLUAVKP-LADGPHEKSA-N
MW698.57 g/mol
LogP6.19
Rot. Bonds9

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146615047) has the molecular formula C32H26F8N4O5 and a molecular weight of 698.57 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]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-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146615047
Molecular FormulaC32H26F8N4O5
Molecular Weight698.57 g/mol
Exact Mass698.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCCOc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1C(F)(F)F
InChIInChI=1S/C32H26F8N4O5/c1-2-49-23-7-9-42-28(26(23)32(38,39)40)19-6-5-16(18-4-3-8-41-27(18)19)12-22(30(46)47)43-29(45)25-20(33)13-17(14-21(25)34)44-10-11-48-15-24(44)31(35,36)37/h3-9,13-14,22,24H,2,10-12,15H2,1H3,(H,43,45)(H,46,47)/t22-,24+/m0/s1
InChIKeyJBBHDMOQLUAVKP-LADGPHEKSA-N
XLogP6.19
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.57
LogP ≤ 56.19
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-ethoxy-3-(trifluoromethyl)-2-pyridinyl]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-ethoxy-3-(trifluoromethyl)-2-pyridinyl]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-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (CID 146615047) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]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-ethoxy-3-(trifluoromethyl)-2-pyridinyl]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-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is CCOc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is JBBHDMOQLUAVKP-LADGPHEKSA-N. The full InChI is InChI=1S/C32H26F8N4O5/c1-2-49-23-7-9-42-28(26(23)32(38,39)40)19-6-5-16(18-4-3-8-41-27(18)19)12-22(30(46)47)43-29(45)25-20(33)13-17(14-21(25)34)44-10-11-48-15-24(44)31(35,36)37/h3-9,13-14,22,24H,2,10-12,15H2,1H3,(H,43,45)(H,46,47)/t22-,24+/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-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 698.57 g/mol, XLogP of 6.19, 9 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-ethoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).