[3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane

C17H21F2N7O3S — CID 176598529

IUPAC[3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)c2c(OC(F)F)nn(-c3ccn[nH]3)c2n1
InChIInChI=1S/C17H21F2N7O3S/c1-10-9-28-7-6-25(10)13-8-11(24-30(2,3)27)14-15(21-13)26(12-4-5-20-22-12)23-16(14)29-17(18)19/h4-5,8,10,17H,6-7,9H2,1-3H3,(H,20,22)/t10-/m1/s1
InChIKeyILMKEYGBVNCTDR-SNVBAGLBSA-N
MW441.46 g/mol
LogP2.33
Rot. Bonds5

About [3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane

[3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 176598529) has the molecular formula C17H21F2N7O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is [3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID176598529
Molecular FormulaC17H21F2N7O3S
Molecular Weight441.46 g/mol
Exact Mass441.14
IUPAC Name[3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)c2c(OC(F)F)nn(-c3ccn[nH]3)c2n1
InChIInChI=1S/C17H21F2N7O3S/c1-10-9-28-7-6-25(10)13-8-11(24-30(2,3)27)14-15(21-13)26(12-4-5-20-22-12)23-16(14)29-17(18)19/h4-5,8,10,17H,6-7,9H2,1-3H3,(H,20,22)/t10-/m1/s1
InChIKeyILMKEYGBVNCTDR-SNVBAGLBSA-N
XLogP2.33
TPSA110.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane
CID 175679888
6-[(3R)-3-methylmorpholin-4-yl]-4-(4-methylsulfonylphenyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-3-amine
CID 178066128
methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-pyridin-4-yl-λ6-sulfane
CID 176598553
dimethyl-[[6-[(3R)-3-methylmorpholin-4-yl]-1H-pyrazolo[5,4-b]pyridin-4-yl]imino]-oxo-λ6-sulfane
CID 176598541
N-methyl-6-(3-methylmorpholin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-3-amine
CID 178015789
1-[3-amino-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]cyclohexane-1-carboxamide
CID 178066142
N-[6-[(3R)-3-methylmorpholin-4-yl]-4-(2-methylpyrazol-3-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-3-yl]cyclopropanecarboxamide
CID 178015819
6-[(3R)-3-methylmorpholin-4-yl]-4-(3-oxaspiro[5.5]undecan-9-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-3-amine
CID 178066154
3-methyl-4-[4-(2-methylpyrazol-3-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]morpholine
CID 175084886
diethyl-[[5-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane
CID 130245982
5-fluoro-6-(3-methylmorpholin-4-yl)-4-(2-methylpyrazol-3-yl)-1-(1H-pyrazol-5-yl)pyrazolo[3,4-b]pyridin-3-amine
CID 178015745
(4-bromophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane
CID 118890848

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane (CID 176598529) is [3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)c2c(OC(F)F)nn(-c3ccn[nH]3)c2n1.
What is the InChIKey of [3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is ILMKEYGBVNCTDR-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21F2N7O3S/c1-10-9-28-7-6-25(10)13-8-11(24-30(2,3)27)14-15(21-13)26(12-4-5-20-22-12)23-16(14)29-17(18)19/h4-5,8,10,17H,6-7,9H2,1-3H3,(H,20,22)/t10-/m1/s1.
What are the key properties of [3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
[3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 441.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 176598529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).