3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine

C21H23F2N7O — CID 143860291

IUPAC3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine
SMILESCCCN.Cn1cncc1-c1cc2cc(NC(=O)c3c(F)ccc(N)c3F)cnc2[nH]1
InChIInChI=1S/C18H14F2N6O.C3H9N/c1-26-8-22-7-14(26)13-5-9-4-10(6-23-17(9)25-13)24-18(27)15-11(19)2-3-12(21)16(15)20;1-2-3-4/h2-8H,21H2,1H3,(H,23,25)(H,24,27);2-4H2,1H3
InChIKeyAWIJXZGWZVNFOD-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.43
Rot. Bonds4

About 3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine

3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine (PubChem CID 143860291) has the molecular formula C21H23F2N7O and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine.

Molecular Properties

Compound Name3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine
PubChem CID143860291
Molecular FormulaC21H23F2N7O
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine
SMILESCCCN.Cn1cncc1-c1cc2cc(NC(=O)c3c(F)ccc(N)c3F)cnc2[nH]1
InChIInChI=1S/C18H14F2N6O.C3H9N/c1-26-8-22-7-14(26)13-5-9-4-10(6-23-17(9)25-13)24-18(27)15-11(19)2-3-12(21)16(15)20;1-2-3-4/h2-8H,21H2,1H3,(H,23,25)(H,24,27);2-4H2,1H3
InChIKeyAWIJXZGWZVNFOD-UHFFFAOYSA-N
XLogP3.43
TPSA127.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine?
The IUPAC name of 3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine (CID 143860291) is 3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine.
What is the SMILES notation for 3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine?
The canonical SMILES for 3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine is CCCN.Cn1cncc1-c1cc2cc(NC(=O)c3c(F)ccc(N)c3F)cnc2[nH]1.
What is the InChIKey of 3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine?
The InChIKey is AWIJXZGWZVNFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O.C3H9N/c1-26-8-22-7-14(26)13-5-9-4-10(6-23-17(9)25-13)24-18(27)15-11(19)2-3-12(21)16(15)20;1-2-3-4/h2-8H,21H2,1H3,(H,23,25)(H,24,27);2-4H2,1H3.
What are the key properties of 3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine?
3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine has a molecular weight of 427.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,6-difluoro-N-[2-(3-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;propan-1-amine is sourced from PubChem (CID 143860291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).