(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid

C36H34F7N5O5 — CID 170589007

IUPAC(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
SMILESCn1ccc(C(F)(F)F)c(-c2nccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4CN4CCCC4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C36H34F7N5O5/c1-46-12-8-25(35(38,39)40)30(33(46)50)31-24-6-4-5-20(23(24)7-9-44-31)16-27(34(51)52)45-32(49)29-21(18-47-10-2-3-11-47)15-22(17-26(29)37)48-13-14-53-19-28(48)36(41,42)43/h4-9,12,15,17,27-28H,2-3,10-11,13-14,16,18-19H2,1H3,(H,45,49)(H,51,52)/t27-,28+/m0/s1
InChIKeyLGYCHDUYQCCXDG-WUFINQPMSA-N
MW749.68 g/mol
LogP5.55
Rot. Bonds9

About (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid

(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid (PubChem CID 170589007) has the molecular formula C36H34F7N5O5 and a molecular weight of 749.68 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
PubChem CID170589007
Molecular FormulaC36H34F7N5O5
Molecular Weight749.68 g/mol
Exact Mass749.24
IUPAC Name(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
SMILESCn1ccc(C(F)(F)F)c(-c2nccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4CN4CCCC4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C36H34F7N5O5/c1-46-12-8-25(35(38,39)40)30(33(46)50)31-24-6-4-5-20(23(24)7-9-44-31)16-27(34(51)52)45-32(49)29-21(18-47-10-2-3-11-47)15-22(17-26(29)37)48-13-14-53-19-28(48)36(41,42)43/h4-9,12,15,17,27-28H,2-3,10-11,13-14,16,18-19H2,1H3,(H,45,49)(H,51,52)/t27-,28+/m0/s1
InChIKeyLGYCHDUYQCCXDG-WUFINQPMSA-N
XLogP5.55
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.68
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid (CID 170589007) is (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid is Cn1ccc(C(F)(F)F)c(-c2nccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4CN4CCCC4)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
The InChIKey is LGYCHDUYQCCXDG-WUFINQPMSA-N. The full InChI is InChI=1S/C36H34F7N5O5/c1-46-12-8-25(35(38,39)40)30(33(46)50)31-24-6-4-5-20(23(24)7-9-44-31)16-27(34(51)52)45-32(49)29-21(18-47-10-2-3-11-47)15-22(17-26(29)37)48-13-14-53-19-28(48)36(41,42)43/h4-9,12,15,17,27-28H,2-3,10-11,13-14,16,18-19H2,1H3,(H,45,49)(H,51,52)/t27-,28+/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid has a molecular weight of 749.68 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid is sourced from PubChem (CID 170589007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).