N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

C13H13FN6O — CID 148664964

IUPACN-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESN#CCNC(=O)C1(F)CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C13H13FN6O/c14-13(12(21)17-5-3-15)2-6-20(7-13)11-9-1-4-16-10(9)18-8-19-11/h1,4,8H,2,5-7H2,(H,17,21)(H,16,18,19)
InChIKeyNONYNUUERMXMNT-UHFFFAOYSA-N
MW288.29 g/mol
LogP0.52
Rot. Bonds3

About N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 148664964) has the molecular formula C13H13FN6O and a molecular weight of 288.29 g/mol. Its IUPAC name is N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID148664964
Molecular FormulaC13H13FN6O
Molecular Weight288.29 g/mol
Exact Mass288.11
IUPAC NameN-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESN#CCNC(=O)C1(F)CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C13H13FN6O/c14-13(12(21)17-5-3-15)2-6-20(7-13)11-9-1-4-16-10(9)18-8-19-11/h1,4,8H,2,5-7H2,(H,17,21)(H,16,18,19)
InChIKeyNONYNUUERMXMNT-UHFFFAOYSA-N
XLogP0.52
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
CID 50913623
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
3-[(3S,4S)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
CID 50914214
3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile
CID 50913914
4-(aminomethyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 59322288
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
4-amino-N-[(4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
3-(4-fluorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 167793802
1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile
CID 57477363
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 155953699
N-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289860
4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol
CID 178015306

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 148664964) is N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide is N#CCNC(=O)C1(F)CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is NONYNUUERMXMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O/c14-13(12(21)17-5-3-15)2-6-20(7-13)11-9-1-4-16-10(9)18-8-19-11/h1,4,8H,2,5-7H2,(H,17,21)(H,16,18,19).
What are the key properties of N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide?
N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 288.29 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 148664964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).