[(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C22H19F2N5O3 — CID 178094971

IUPAC[(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c[nH]c2nc(-c3cn[nH]c3)ccc12)N1CCOC[C@@H]1c1cccc(OC(F)F)c1
InChIInChI=1S/C22H19F2N5O3/c23-22(24)32-15-3-1-2-13(8-15)19-12-31-7-6-29(19)21(30)17-11-25-20-16(17)4-5-18(28-20)14-9-26-27-10-14/h1-5,8-11,19,22H,6-7,12H2,(H,25,28)(H,26,27)/t19-/m1/s1
InChIKeyMIHWYEGXFUMGLV-LJQANCHMSA-N
MW439.42 g/mol
LogP3.77
Rot. Bonds5

About [(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 178094971) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is [(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID178094971
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name[(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c[nH]c2nc(-c3cn[nH]c3)ccc12)N1CCOC[C@@H]1c1cccc(OC(F)F)c1
InChIInChI=1S/C22H19F2N5O3/c23-22(24)32-15-3-1-2-13(8-15)19-12-31-7-6-29(19)21(30)17-11-25-20-16(17)4-5-18(28-20)14-9-26-27-10-14/h1-5,8-11,19,22H,6-7,12H2,(H,25,28)(H,26,27)/t19-/m1/s1
InChIKeyMIHWYEGXFUMGLV-LJQANCHMSA-N
XLogP3.77
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3-methoxyphenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094970
[3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178095431
[(3S)-3-phenylmorpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone
CID 178095206
[(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 178095065
(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone
CID 178095302
(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone
CID 178095306
[(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178095297
[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone
CID 178095247
[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane
CID 178095246
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 178094996
(4-amino-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3R)-3-[4-(difluoromethoxy)phenyl]morpholin-4-yl]methanone
CID 164798559
(6-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-[(3S)-3-(3-methoxyphenyl)morpholin-4-yl]methanone
CID 178094981

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 178094971) is [(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1c[nH]c2nc(-c3cn[nH]c3)ccc12)N1CCOC[C@@H]1c1cccc(OC(F)F)c1.
What is the InChIKey of [(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is MIHWYEGXFUMGLV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c23-22(24)32-15-3-1-2-13(8-15)19-12-31-7-6-29(19)21(30)17-11-25-20-16(17)4-5-18(28-20)14-9-26-27-10-14/h1-5,8-11,19,22H,6-7,12H2,(H,25,28)(H,26,27)/t19-/m1/s1.
What are the key properties of [(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 439.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 178094971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).