N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide

C21H15F2N5O — CID 58896879

IUPACN-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide
SMILESN#CCN(Cc1ccc(F)cc1)C(=O)c1cc(-c2c(F)cnc3[nH]ccc23)c[nH]1
InChIInChI=1S/C21H15F2N5O/c22-15-3-1-13(2-4-15)12-28(8-6-24)21(29)18-9-14(10-26-18)19-16-5-7-25-20(16)27-11-17(19)23/h1-5,7,9-11,26H,8,12H2,(H,25,27)
InChIKeyIUZVHZDYIZUQQB-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.00
Rot. Bonds5

About N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide

N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 58896879) has the molecular formula C21H15F2N5O and a molecular weight of 391.38 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID58896879
Molecular FormulaC21H15F2N5O
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC NameN-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide
SMILESN#CCN(Cc1ccc(F)cc1)C(=O)c1cc(-c2c(F)cnc3[nH]ccc23)c[nH]1
InChIInChI=1S/C21H15F2N5O/c22-15-3-1-13(2-4-15)12-28(8-6-24)21(29)18-9-14(10-26-18)19-16-5-7-25-20(16)27-11-17(19)23/h1-5,7,9-11,26H,8,12H2,(H,25,27)
InChIKeyIUZVHZDYIZUQQB-UHFFFAOYSA-N
XLogP4.00
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide (CID 58896879) is N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide is N#CCN(Cc1ccc(F)cc1)C(=O)c1cc(-c2c(F)cnc3[nH]ccc23)c[nH]1.
What is the InChIKey of N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is IUZVHZDYIZUQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O/c22-15-3-1-13(2-4-15)12-28(8-6-24)21(29)18-9-14(10-26-18)19-16-5-7-25-20(16)27-11-17(19)23/h1-5,7,9-11,26H,8,12H2,(H,25,27).
What are the key properties of N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide?
N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 391.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 58896879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).