(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone

C19H14ClF2N3O4 — CID 178095302

IUPAC(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone
SMILESO=C(c1c[nH]c2nc(Cl)ccc12)N1CCOCC1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H14ClF2N3O4/c20-16-4-2-11-12(8-23-17(11)24-16)18(26)25-5-6-27-9-13(25)10-1-3-14-15(7-10)29-19(21,22)28-14/h1-4,7-8,13H,5-6,9H2,(H,23,24)
InChIKeyIKMRINXXZJUFDV-UHFFFAOYSA-N
MW421.79 g/mol
LogP3.75
Rot. Bonds2

About (6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone

(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone (PubChem CID 178095302) has the molecular formula C19H14ClF2N3O4 and a molecular weight of 421.79 g/mol. Its IUPAC name is (6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone
PubChem CID178095302
Molecular FormulaC19H14ClF2N3O4
Molecular Weight421.79 g/mol
Exact Mass421.06
IUPAC Name(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone
SMILESO=C(c1c[nH]c2nc(Cl)ccc12)N1CCOCC1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H14ClF2N3O4/c20-16-4-2-11-12(8-23-17(11)24-16)18(26)25-5-6-27-9-13(25)10-1-3-14-15(7-10)29-19(21,22)28-14/h1-4,7-8,13H,5-6,9H2,(H,23,24)
InChIKeyIKMRINXXZJUFDV-UHFFFAOYSA-N
XLogP3.75
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(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
[3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178095431
[(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094971
[3-(3-methoxyphenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094970
(6-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-[(3S)-3-(3-methoxyphenyl)morpholin-4-yl]methanone
CID 178094981
[(3S)-3-phenylmorpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone
CID 178095206
3-[3-(4-fluorophenyl)morpholine-4-carbonyl]chromen-2-one
CID 110663809
(4-amino-7-chloro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-4-yl]methanone
CID 164798401
(4-amino-7-chloro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
CID 164798528
(6-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-[(3S)-3-(3-chlorophenyl)morpholin-4-yl]methanone
CID 178095394
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-3-yl)methanone
CID 17421277
1-[3-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 110663815

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone?
The IUPAC name of (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) is (6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone.
What is the SMILES notation for (6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone?
The canonical SMILES for (6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone is O=C(c1c[nH]c2nc(Cl)ccc12)N1CCOCC1c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone?
The InChIKey is IKMRINXXZJUFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O4/c20-16-4-2-11-12(8-23-17(11)24-16)18(26)25-5-6-27-9-13(25)10-1-3-14-15(7-10)29-19(21,22)28-14/h1-4,7-8,13H,5-6,9H2,(H,23,24).
What are the key properties of (6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone?
(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone has a molecular weight of 421.79 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 178095302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).