N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide

C23H26FN5O — CID 164844294

IUPACN-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide
SMILESO=C(Nc1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12)C1CCCCCC1
InChIInChI=1S/C23H26FN5O/c24-18-13-17-20(26-22(18)25-19-12-6-10-14-9-5-11-16(14)19)28-29-21(17)27-23(30)15-7-3-1-2-4-8-15/h6,10,12-13,15H,1-5,7-9,11H2,(H3,25,26,27,28,29,30)
InChIKeyUFYXVYMOOGRJLI-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.24
Rot. Bonds4

About N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide

N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide (PubChem CID 164844294) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide
PubChem CID164844294
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC NameN-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide
SMILESO=C(Nc1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12)C1CCCCCC1
InChIInChI=1S/C23H26FN5O/c24-18-13-17-20(26-22(18)25-19-12-6-10-14-9-5-11-16(14)19)28-29-21(17)27-23(30)15-7-3-1-2-4-8-15/h6,10,12-13,15H,1-5,7-9,11H2,(H3,25,26,27,28,29,30)
InChIKeyUFYXVYMOOGRJLI-UHFFFAOYSA-N
XLogP5.24
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-{5,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-yl}cyclopropanecarboxamide
CID 6539577
N-{6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl}cyclopropanecarboxamide
CID 6539565
3-{1-Tert-butyl-3,4,6-trimethyl-1H-pyrazolo[3,4-B]pyridin-5-YL}-N-(4-fluorophenyl)propanamide
CID 16012611
3-{1-Tert-butyl-3,4,6-trimethyl-1H-pyrazolo[3,4-B]pyridin-5-YL}-N-(2,3-dimethylphenyl)propanamide
CID 16012609
N-[6-(4-phenylphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]cyclopropanecarboxamide
CID 44586802
2-cyclopentyl-N-[3-(4-fluoro-3-methylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 155528145
3-cyclopentyl-N-[3-(4-fluoro-3-methylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 155565753
N-[5-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]cyclohexanecarboxamide
CID 145977726
N-(2,3-dimethylphenyl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 20862997
N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 20863140
3-(6-methyl-2-pyridinyl)-N-[6-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]propanamide
CID 46960117
3-(3,5-Dimethyl-1-{3-methyl-[1,2,4]triazolo[4,3-B]pyridazin-6-YL}-1H-pyrazol-4-YL)-N-(2,3-dimethylphenyl)propanamide
CID 53093168

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide?
The IUPAC name of N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide (CID 164844294) is N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide.
What is the SMILES notation for N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide?
The canonical SMILES for N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide is O=C(Nc1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12)C1CCCCCC1.
What is the InChIKey of N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide?
The InChIKey is UFYXVYMOOGRJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c24-18-13-17-20(26-22(18)25-19-12-6-10-14-9-5-11-16(14)19)28-29-21(17)27-23(30)15-7-3-1-2-4-8-15/h6,10,12-13,15H,1-5,7-9,11H2,(H3,25,26,27,28,29,30).
What are the key properties of N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide?
N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide has a molecular weight of 407.49 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]cycloheptanecarboxamide is sourced from PubChem (CID 164844294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).