2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H37FN4O9 — CID 69264409

IUPAC2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cnn(CC(CN2CCC3(CC2)OCc2ccc(F)cc23)C(=O)N(C)C)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H29FN4O2.C6H8O7/c1-16-11-24-27(12-16)14-18(21(28)25(2)3)13-26-8-6-22(7-9-26)20-10-19(23)5-4-17(20)15-29-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,10-12,18H,6-9,13-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGIWWAFSDXHQAAN-UHFFFAOYSA-N
MW592.62 g/mol
LogP1.31
Rot. Bonds10

About 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69264409) has the molecular formula C28H37FN4O9 and a molecular weight of 592.62 g/mol. Its IUPAC name is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID69264409
Molecular FormulaC28H37FN4O9
Molecular Weight592.62 g/mol
Exact Mass592.25
IUPAC Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cnn(CC(CN2CCC3(CC2)OCc2ccc(F)cc23)C(=O)N(C)C)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H29FN4O2.C6H8O7/c1-16-11-24-27(12-16)14-18(21(28)25(2)3)13-26-8-6-22(7-9-26)20-10-19(23)5-4-17(20)15-29-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,10-12,18H,6-9,13-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGIWWAFSDXHQAAN-UHFFFAOYSA-N
XLogP1.31
TPSA182.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69263911
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69263934
2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69265201
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69264571
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69265899
N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69264390
2-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69263936
2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide
CID 11502214
2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69264498
2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69265904
2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69265019
2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
CID 69265028

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69264409) is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1cnn(CC(CN2CCC3(CC2)OCc2ccc(F)cc23)C(=O)N(C)C)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is GIWWAFSDXHQAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2.C6H8O7/c1-16-11-24-27(12-16)14-18(21(28)25(2)3)13-26-8-6-22(7-9-26)20-10-19(23)5-4-17(20)15-29-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,10-12,18H,6-9,13-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 592.62 g/mol, XLogP of 1.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69264409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).