methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate

C23H25FN4O5 — CID 58084232

IUPACmethyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate
SMILESCCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)C[C@H](C(=O)OC)[C@@H](C)O
InChIInChI=1S/C23H25FN4O5/c1-4-19(21(30)9-16(13(2)29)23(32)33-3)27-22(31)18-10-25-12-20-17(18)11-26-28(20)15-7-5-14(24)6-8-15/h5-8,10-13,16,19,29H,4,9H2,1-3H3,(H,27,31)/t13-,16+,19?/m1/s1
InChIKeyPIKCHQVSDJRROQ-MSJIKYQXSA-N
MW456.47 g/mol
LogP2.20
Rot. Bonds9

About methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate

methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate (PubChem CID 58084232) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate
PubChem CID58084232
Molecular FormulaC23H25FN4O5
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Namemethyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate
SMILESCCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)C[C@H](C(=O)OC)[C@@H](C)O
InChIInChI=1S/C23H25FN4O5/c1-4-19(21(30)9-16(13(2)29)23(32)33-3)27-22(31)18-10-25-12-20-17(18)11-26-28(20)15-7-5-14(24)6-8-15/h5-8,10-13,16,19,29H,4,9H2,1-3H3,(H,27,31)/t13-,16+,19?/m1/s1
InChIKeyPIKCHQVSDJRROQ-MSJIKYQXSA-N
XLogP2.20
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Jak-IN-3
CID 68291755
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrazolo[4,3-b]pyridine-3-carboxamide
CID 117937675
4-[[(2R,3S)-1,3-Dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 155521332
4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 155529550
4-[[(2S,3R)-1,3-dihydroxybutan-2-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 155533995
(1R,3S)-3-((2-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-5-(((R)-2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl) pyridin-4-yl)amino) cyclohexyl acetate
CID 139316314
4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]pyridine-2-carboxylic acid
CID 45136967
[3-(1-{[1-(4-fluoro-phenyl)-1H-pyrazolo[3,4-c]pyridine-4-carbonyl]-amino}-cyclopropyl)-benzoylamino]-acetic acid methyl ester
CID 52916969
methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate
CID 52916970
methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate
CID 58084212
methyl (2R)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanoate
CID 58084228
1-(4-Fluorophenyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxylic acid [(S)-1-(2-carbamoyl-piperidin-4-yl)-propyl]-amide
CID 59278181

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate?
The IUPAC name of methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate (CID 58084232) is methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate.
What is the SMILES notation for methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate?
The canonical SMILES for methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate is CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)C[C@H](C(=O)OC)[C@@H](C)O.
What is the InChIKey of methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate?
The InChIKey is PIKCHQVSDJRROQ-MSJIKYQXSA-N. The full InChI is InChI=1S/C23H25FN4O5/c1-4-19(21(30)9-16(13(2)29)23(32)33-3)27-22(31)18-10-25-12-20-17(18)11-26-28(20)15-7-5-14(24)6-8-15/h5-8,10-13,16,19,29H,4,9H2,1-3H3,(H,27,31)/t13-,16+,19?/m1/s1.
What are the key properties of methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate?
methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate has a molecular weight of 456.47 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanoate is sourced from PubChem (CID 58084232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).