2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid

C29H31BF5N3O5 — CID 175564578

IUPAC2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid
SMILESCC1(C)OB(c2ccc(CC(NC(=O)c3c(F)cc(NC(CCF)C(F)F)cc3F)C(=O)O)c3ncccc23)OC1(C)C
InChIInChI=1S/C29H31BF5N3O5/c1-28(2)29(3,4)43-30(42-28)18-8-7-15(24-17(18)6-5-11-36-24)12-22(27(40)41)38-26(39)23-19(32)13-16(14-20(23)33)37-21(9-10-31)25(34)35/h5-8,11,13-14,21-22,25,37H,9-10,12H2,1-4H3,(H,38,39)(H,40,41)
InChIKeyDTRGVHHNUPGFBZ-UHFFFAOYSA-N
MW607.39 g/mol
LogP4.64
Rot. Bonds11

About 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid

2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid (PubChem CID 175564578) has the molecular formula C29H31BF5N3O5 and a molecular weight of 607.39 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid
PubChem CID175564578
Molecular FormulaC29H31BF5N3O5
Molecular Weight607.39 g/mol
Exact Mass607.23
IUPAC Name2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid
SMILESCC1(C)OB(c2ccc(CC(NC(=O)c3c(F)cc(NC(CCF)C(F)F)cc3F)C(=O)O)c3ncccc23)OC1(C)C
InChIInChI=1S/C29H31BF5N3O5/c1-28(2)29(3,4)43-30(42-28)18-8-7-15(24-17(18)6-5-11-36-24)12-22(27(40)41)38-26(39)23-19(32)13-16(14-20(23)33)37-21(9-10-31)25(34)35/h5-8,11,13-14,21-22,25,37H,9-10,12H2,1-4H3,(H,38,39)(H,40,41)
InChIKeyDTRGVHHNUPGFBZ-UHFFFAOYSA-N
XLogP4.64
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.39
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid (CID 175564578) is 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid is CC1(C)OB(c2ccc(CC(NC(=O)c3c(F)cc(NC(CCF)C(F)F)cc3F)C(=O)O)c3ncccc23)OC1(C)C.
What is the InChIKey of 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid?
The InChIKey is DTRGVHHNUPGFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BF5N3O5/c1-28(2)29(3,4)43-30(42-28)18-8-7-15(24-17(18)6-5-11-36-24)12-22(27(40)41)38-26(39)23-19(32)13-16(14-20(23)33)37-21(9-10-31)25(34)35/h5-8,11,13-14,21-22,25,37H,9-10,12H2,1-4H3,(H,38,39)(H,40,41).
What are the key properties of 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid?
2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid has a molecular weight of 607.39 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]propanoic acid is sourced from PubChem (CID 175564578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).