7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide

C32H31FN4O5S — CID 58268660

IUPAC7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide
SMILESCc1c(C(=O)Cc2ccc(Oc3ccnc4cc(C(=O)N(C)C)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)(C)O
InChIInChI=1S/C32H31FN4O5S/c1-19-28(31(40)37(21-9-7-6-8-10-21)36(19)18-32(2,3)41)24(38)16-20-11-12-25(22(33)15-20)42-26-13-14-34-23-17-27(43-29(23)26)30(39)35(4)5/h6-15,17,41H,16,18H2,1-5H3
InChIKeyTXKDCIQNJBOWQY-UHFFFAOYSA-N
MW602.69 g/mol
LogP5.39
Rot. Bonds9

About 7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide

7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide (PubChem CID 58268660) has the molecular formula C32H31FN4O5S and a molecular weight of 602.69 g/mol. Its IUPAC name is 7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide
PubChem CID58268660
Molecular FormulaC32H31FN4O5S
Molecular Weight602.69 g/mol
Exact Mass602.20
IUPAC Name7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide
SMILESCc1c(C(=O)Cc2ccc(Oc3ccnc4cc(C(=O)N(C)C)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)(C)O
InChIInChI=1S/C32H31FN4O5S/c1-19-28(31(40)37(21-9-7-6-8-10-21)36(19)18-32(2,3)41)24(38)16-20-11-12-25(22(33)15-20)42-26-13-14-34-23-17-27(43-29(23)26)30(39)35(4)5/h6-15,17,41H,16,18H2,1-5H3
InChIKeyTXKDCIQNJBOWQY-UHFFFAOYSA-N
XLogP5.39
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide with MolForge

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Related Compounds

Thieno[3,2-b]pyridine-based inhibitor, 8d
CID 11533908
N1-(3-fluoro-4-(2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-N3-phenylmalonamide
CID 45488051
(R)-N1-(4-(2-(3-(dimethylamino)pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-phenylmalonamide
CID 45488073
3-[({7-[4-({[(2-Fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]propanoic acid
CID 51040944
3-[[7-[3-Fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
CID 51040945
4-[({7-[4-({[(2-Fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]butanoic acid
CID 51040946
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86290276
N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290277
N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290321
7-(3-{[(2-Fluoro-5-methylphenyl)amino]carbonyl}phenoxy)thieno[3,2-b]pyridine-2-carboxylic acid
CID 86290416
N-ethyl-7-(3-{[(2-fluoro-5-methylphenyl)amino]carbonyl}phenoxy)thieno[3,2-b]pyridine-2-carboxamide
CID 86290417
N,N-diethyl-7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290418

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide (CID 58268660) is 7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide is Cc1c(C(=O)Cc2ccc(Oc3ccnc4cc(C(=O)N(C)C)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)(C)O.
What is the InChIKey of 7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is TXKDCIQNJBOWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O5S/c1-19-28(31(40)37(21-9-7-6-8-10-21)36(19)18-32(2,3)41)24(38)16-20-11-12-25(22(33)15-20)42-26-13-14-34-23-17-27(43-29(23)26)30(39)35(4)5/h6-15,17,41H,16,18H2,1-5H3.
What are the key properties of 7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide?
7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 602.69 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-4-[2-[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl]-2-oxoethyl]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 58268660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).