(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid

C33H25F5N4O4 — CID 170588783

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cccc2c(-c3cccc4ccncc34)nccc12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H25F5N4O4/c34-25-14-20(42-11-12-46-17-28(42)33(36,37)38)15-26(35)29(25)31(43)41-27(32(44)45)13-19-4-2-5-22-21(19)8-10-40-30(22)23-6-1-3-18-7-9-39-16-24(18)23/h1-10,14-16,27-28H,11-13,17H2,(H,41,43)(H,44,45)/t27-,28+/m0/s1
InChIKeyPSEVOIWSFRSRII-WUFINQPMSA-N
MW636.58 g/mol
LogP5.92
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid (PubChem CID 170588783) has the molecular formula C33H25F5N4O4 and a molecular weight of 636.58 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid
PubChem CID170588783
Molecular FormulaC33H25F5N4O4
Molecular Weight636.58 g/mol
Exact Mass636.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cccc2c(-c3cccc4ccncc34)nccc12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H25F5N4O4/c34-25-14-20(42-11-12-46-17-28(42)33(36,37)38)15-26(35)29(25)31(43)41-27(32(44)45)13-19-4-2-5-22-21(19)8-10-40-30(22)23-6-1-3-18-7-9-39-16-24(18)23/h1-10,14-16,27-28H,11-13,17H2,(H,41,43)(H,44,45)/t27-,28+/m0/s1
InChIKeyPSEVOIWSFRSRII-WUFINQPMSA-N
XLogP5.92
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid (CID 170588783) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-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-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid is O=C(N[C@@H](Cc1cccc2c(-c3cccc4ccncc34)nccc12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid?
The InChIKey is PSEVOIWSFRSRII-WUFINQPMSA-N. The full InChI is InChI=1S/C33H25F5N4O4/c34-25-14-20(42-11-12-46-17-28(42)33(36,37)38)15-26(35)29(25)31(43)41-27(32(44)45)13-19-4-2-5-22-21(19)8-10-40-30(22)23-6-1-3-18-7-9-39-16-24(18)23/h1-10,14-16,27-28H,11-13,17H2,(H,41,43)(H,44,45)/t27-,28+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid has a molecular weight of 636.58 g/mol, XLogP of 5.92, 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-(1-isoquinolin-8-ylisoquinolin-5-yl)propanoic acid is sourced from PubChem (CID 170588783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).