2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid

C31H29F2N3O3 — CID 177029761

IUPAC2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
SMILESO=C(NC(Cc1cccc(Cc2cc(CN3CCCC3)cc3ccncc23)c1)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C31H29F2N3O3/c32-26-7-4-8-27(33)29(26)30(37)35-28(31(38)39)17-21-6-3-5-20(13-21)14-24-16-22(19-36-11-1-2-12-36)15-23-9-10-34-18-25(23)24/h3-10,13,15-16,18,28H,1-2,11-12,14,17,19H2,(H,35,37)(H,38,39)
InChIKeyLXWBLPKUTWKXAR-UHFFFAOYSA-N
MW529.59 g/mol
LogP5.13
Rot. Bonds9

About 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid

2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid (PubChem CID 177029761) has the molecular formula C31H29F2N3O3 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
PubChem CID177029761
Molecular FormulaC31H29F2N3O3
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Name2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
SMILESO=C(NC(Cc1cccc(Cc2cc(CN3CCCC3)cc3ccncc23)c1)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C31H29F2N3O3/c32-26-7-4-8-27(33)29(26)30(37)35-28(31(38)39)17-21-6-3-5-20(13-21)14-24-16-22(19-36-11-1-2-12-36)15-23-9-10-34-18-25(23)24/h3-10,13,15-16,18,28H,1-2,11-12,14,17,19H2,(H,35,37)(H,38,39)
InChIKeyLXWBLPKUTWKXAR-UHFFFAOYSA-N
XLogP5.13
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177030398
2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177029983
3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177030713
3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid
CID 177030793
methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate
CID 177029777
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170588902
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid
CID 177030432
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170587940
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid
CID 177030365
2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform
CID 177029874
methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
CID 170587608
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170587740

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid (CID 177029761) is 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid is O=C(NC(Cc1cccc(Cc2cc(CN3CCCC3)cc3ccncc23)c1)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The InChIKey is LXWBLPKUTWKXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O3/c32-26-7-4-8-27(33)29(26)30(37)35-28(31(38)39)17-21-6-3-5-20(13-21)14-24-16-22(19-36-11-1-2-12-36)15-23-9-10-34-18-25(23)24/h3-10,13,15-16,18,28H,1-2,11-12,14,17,19H2,(H,35,37)(H,38,39).
What are the key properties of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid has a molecular weight of 529.59 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 177029761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).