(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol

C18H20FN3O — CID 58837456

IUPAC(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2ccnc(C)c21
InChIInChI=1S/C18H20FN3O/c1-12-17-13(6-8-21-12)7-9-22(17)18(16(23)11-20-2)14-4-3-5-15(19)10-14/h3-10,16,18,20,23H,11H2,1-2H3/t16-,18+/m1/s1
InChIKeyJZRWETFVIAPPKC-AEFFLSMTSA-N
MW313.38 g/mol
LogP2.65
Rot. Bonds5

About (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol

(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol (PubChem CID 58837456) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol
PubChem CID58837456
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2ccnc(C)c21
InChIInChI=1S/C18H20FN3O/c1-12-17-13(6-8-21-12)7-9-22(17)18(16(23)11-20-2)14-4-3-5-15(19)10-14/h3-10,16,18,20,23H,11H2,1-2H3/t16-,18+/m1/s1
InChIKeyJZRWETFVIAPPKC-AEFFLSMTSA-N
XLogP2.65
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol?
The IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol (CID 58837456) is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol.
What is the SMILES notation for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol?
The canonical SMILES for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol is CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2ccnc(C)c21.
What is the InChIKey of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol?
The InChIKey is JZRWETFVIAPPKC-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-12-17-13(6-8-21-12)7-9-22(17)18(16(23)11-20-2)14-4-3-5-15(19)10-14/h3-10,16,18,20,23H,11H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol?
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol has a molecular weight of 313.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol is sourced from PubChem (CID 58837456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).