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

C20H16F2N4O — CID 68669013

IUPAC(3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESNc1ccc(F)c(C(O)c2c[nH]c3ncc(Nc4ccccc4)cc23)c1F
InChIInChI=1S/C20H16F2N4O/c21-15-6-7-16(23)18(22)17(15)19(27)14-10-25-20-13(14)8-12(9-24-20)26-11-4-2-1-3-5-11/h1-10,19,26-27H,23H2,(H,24,25)
InChIKeyKVNJIXXYUDZQKX-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.25
Rot. Bonds4

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

(3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (PubChem CID 68669013) has the molecular formula C20H16F2N4O and a molecular weight of 366.37 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
PubChem CID68669013
Molecular FormulaC20H16F2N4O
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name(3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESNc1ccc(F)c(C(O)c2c[nH]c3ncc(Nc4ccccc4)cc23)c1F
InChIInChI=1S/C20H16F2N4O/c21-15-6-7-16(23)18(22)17(15)19(27)14-10-25-20-13(14)8-12(9-24-20)26-11-4-2-1-3-5-11/h1-10,19,26-27H,23H2,(H,24,25)
InChIKeyKVNJIXXYUDZQKX-UHFFFAOYSA-N
XLogP4.25
TPSA86.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (CID 68669013) is (3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Nc4ccccc4)cc23)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The InChIKey is KVNJIXXYUDZQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O/c21-15-6-7-16(23)18(22)17(15)19(27)14-10-25-20-13(14)8-12(9-24-20)26-11-4-2-1-3-5-11/h1-10,19,26-27H,23H2,(H,24,25).
What are the key properties of (3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
(3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol has a molecular weight of 366.37 g/mol, XLogP of 4.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is sourced from PubChem (CID 68669013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).