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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Related Compounds

PF-Akt400
CID 25061501
Piperazine, 1-(3-(ethylamino)-2-pyridinyl)-4-(1H-indol-2-ylcarbonyl)-
CID 453217
Piperazine, 1-((6-fluoro-1H-indol-2-yl)carbonyl)-4-(3-((1-methylethyl)amino)-2-pyridinyl)-
CID 453391
2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11557879
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507883
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-imidazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507893
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958791
(S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-2,4-difluorobenzamide
CID 46838190
1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 72737634
1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 73056517
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 73057443

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).