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

C21H22FN7O2S — CID 175679890

IUPAC(4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=[S@](C)(=O)c2ccc(F)cc2)c2cnn(-c3ccn[nH]3)c2n1
InChIInChI=1S/C21H22FN7O2S/c1-14-13-31-10-9-28(14)20-11-18(27-32(2,30)16-5-3-15(22)4-6-16)17-12-24-29(21(17)25-20)19-7-8-23-26-19/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,26)/t14-,32-/m1/s1
InChIKeyZMJDJZMJCJQHOK-ORCIVFGKSA-N
MW455.52 g/mol
LogP3.30
Rot. Bonds4

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

(4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane (PubChem CID 175679890) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is (4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name(4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane
PubChem CID175679890
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name(4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=[S@](C)(=O)c2ccc(F)cc2)c2cnn(-c3ccn[nH]3)c2n1
InChIInChI=1S/C21H22FN7O2S/c1-14-13-31-10-9-28(14)20-11-18(27-32(2,30)16-5-3-15(22)4-6-16)17-12-24-29(21(17)25-20)19-7-8-23-26-19/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,26)/t14-,32-/m1/s1
InChIKeyZMJDJZMJCJQHOK-ORCIVFGKSA-N
XLogP3.30
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane?
The IUPAC name of (4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane (CID 175679890) is (4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for (4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for (4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)c2ccc(F)cc2)c2cnn(-c3ccn[nH]3)c2n1.
What is the InChIKey of (4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane?
The InChIKey is ZMJDJZMJCJQHOK-ORCIVFGKSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-14-13-31-10-9-28(14)20-11-18(27-32(2,30)16-5-3-15(22)4-6-16)17-12-24-29(21(17)25-20)19-7-8-23-26-19/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,26)/t14-,32-/m1/s1.
What are the key properties of (4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane?
(4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane has a molecular weight of 455.52 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 175679890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).