(3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

C18H18F2N4O2 — CID 68750794

IUPAC(3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESNc1ccc(F)c(C(O)c2c[nH]c3ncc(N4CCOCC4)cc23)c1F
InChIInChI=1S/C18H18F2N4O2/c19-13-1-2-14(21)16(20)15(13)17(25)12-9-23-18-11(12)7-10(8-22-18)24-3-5-26-6-4-24/h1-2,7-9,17,25H,3-6,21H2,(H,22,23)
InChIKeyBZFLFKXZMYKMGK-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.34
Rot. Bonds3

About (3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

(3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (PubChem CID 68750794) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
PubChem CID68750794
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name(3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESNc1ccc(F)c(C(O)c2c[nH]c3ncc(N4CCOCC4)cc23)c1F
InChIInChI=1S/C18H18F2N4O2/c19-13-1-2-14(21)16(20)15(13)17(25)12-9-23-18-11(12)7-10(8-22-18)24-3-5-26-6-4-24/h1-2,7-9,17,25H,3-6,21H2,(H,22,23)
InChIKeyBZFLFKXZMYKMGK-UHFFFAOYSA-N
XLogP2.34
TPSA87.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (CID 68750794) is (3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is Nc1ccc(F)c(C(O)c2c[nH]c3ncc(N4CCOCC4)cc23)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The InChIKey is BZFLFKXZMYKMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c19-13-1-2-14(21)16(20)15(13)17(25)12-9-23-18-11(12)7-10(8-22-18)24-3-5-26-6-4-24/h1-2,7-9,17,25H,3-6,21H2,(H,22,23).
What are the key properties of (3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
(3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol has a molecular weight of 360.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is sourced from PubChem (CID 68750794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).