[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C23H28N4OS — CID 24541509

IUPAC[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c2ccccc2S1
InChIInChI=1S/C23H28N4OS/c1-14(2)19-12-17(18-13-24-27(15(3)4)22(18)25-19)23(28)26-11-10-16(5)29-21-9-7-6-8-20(21)26/h6-9,12-16H,10-11H2,1-5H3
InChIKeyGDBGDNUGFRPVLK-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.67
Rot. Bonds3

About [1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 24541509) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is [1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID24541509
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c2ccccc2S1
InChIInChI=1S/C23H28N4OS/c1-14(2)19-12-17(18-13-24-27(15(3)4)22(18)25-19)23(28)26-11-10-16(5)29-21-9-7-6-8-20(21)26/h6-9,12-16H,10-11H2,1-5H3
InChIKeyGDBGDNUGFRPVLK-UHFFFAOYSA-N
XLogP5.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone with MolForge

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Related Compounds

[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-piperidin-1-ylmethanone
CID 24539678
[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 52529673
(2S)-1-[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 124682044
(2R)-1-[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 124682042
(4-methyl-2,3-dihydroquinoxalin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 146126346
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanone
CID 9489912
N-[2-(4-methylpiperazin-1-yl)phenyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 17476474
[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554726
1-[4-[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021617
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 134030106

Frequently Asked Questions

What is the IUPAC name of [1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of [1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 24541509) is [1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for [1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for [1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is CC1CCN(C(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c2ccccc2S1.
What is the InChIKey of [1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is GDBGDNUGFRPVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-14(2)19-12-17(18-13-24-27(15(3)4)22(18)25-19)23(28)26-11-10-16(5)29-21-9-7-6-8-20(21)26/h6-9,12-16H,10-11H2,1-5H3.
What are the key properties of [1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 408.57 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 24541509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).