1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide

C26H25FN4O3S — CID 27509262

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1
InChIInChI=1S/C26H25FN4O3S/c1-16-3-7-19(8-4-16)23-13-22(26(32)28-14-18-5-9-20(27)10-6-18)24-17(2)30-31(25(24)29-23)21-11-12-35(33,34)15-21/h3-10,13,21H,11-12,14-15H2,1-2H3,(H,28,32)/t21-/m0/s1
InChIKeyZPSRBXMCMCOFLS-NRFANRHFSA-N
MW492.58 g/mol
LogP4.14
Rot. Bonds5

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 27509262) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID27509262
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1
InChIInChI=1S/C26H25FN4O3S/c1-16-3-7-19(8-4-16)23-13-22(26(32)28-14-18-5-9-20(27)10-6-18)24-17(2)30-31(25(24)29-23)21-11-12-35(33,34)15-21/h3-10,13,21H,11-12,14-15H2,1-2H3,(H,28,32)/t21-/m0/s1
InChIKeyZPSRBXMCMCOFLS-NRFANRHFSA-N
XLogP4.14
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-fluorophenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461588
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461912
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-(4-methylphenyl)-N-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27509219
1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methyl-N-(pyridin-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111450
1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461712
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl]piperidine-4-carboxamide
CID 27461481
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111530
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111376
methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378117
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461738
6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46402507
N-cyclopentyl-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111445

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide (CID 27509262) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is ZPSRBXMCMCOFLS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-16-3-7-19(8-4-16)23-13-22(26(32)28-14-18-5-9-20(27)10-6-18)24-17(2)30-31(25(24)29-23)21-11-12-35(33,34)15-21/h3-10,13,21H,11-12,14-15H2,1-2H3,(H,28,32)/t21-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 27509262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).