2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine

C19H20FN3O3S — CID 126822821

IUPAC2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine
SMILESCC1(C)COC(c2cccc(F)c2)CN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C19H20FN3O3S/c1-19(2)12-26-16(13-5-3-6-14(20)9-13)11-23(19)27(24,25)17-10-22-18-15(17)7-4-8-21-18/h3-10,16H,11-12H2,1-2H3,(H,21,22)
InChIKeyQBCOILHGWDDZOJ-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.24
Rot. Bonds3

About 2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine

2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine (PubChem CID 126822821) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine
PubChem CID126822821
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine
SMILESCC1(C)COC(c2cccc(F)c2)CN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C19H20FN3O3S/c1-19(2)12-26-16(13-5-3-6-14(20)9-13)11-23(19)27(24,25)17-10-22-18-15(17)7-4-8-21-18/h3-10,16H,11-12H2,1-2H3,(H,21,22)
InChIKeyQBCOILHGWDDZOJ-UHFFFAOYSA-N
XLogP3.24
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine?
The IUPAC name of 2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine (CID 126822821) is 2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine.
What is the SMILES notation for 2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine?
The canonical SMILES for 2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine is CC1(C)COC(c2cccc(F)c2)CN1S(=O)(=O)c1c[nH]c2ncccc12.
What is the InChIKey of 2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine?
The InChIKey is QBCOILHGWDDZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-19(2)12-26-16(13-5-3-6-14(20)9-13)11-23(19)27(24,25)17-10-22-18-15(17)7-4-8-21-18/h3-10,16H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine?
2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine has a molecular weight of 389.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)morpholine is sourced from PubChem (CID 126822821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).