N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide

C18H18FN5O — CID 122590613

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide
SMILESCc1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)nc(C)n1
InChIInChI=1S/C18H18FN5O/c1-11-7-17(22-12(2)21-11)13-3-4-15(16(19)8-13)18(25)23-14-5-6-24(9-14)10-20/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyDDLWDXQHBPERDH-CQSZACIVSA-N
MW339.37 g/mol
LogP2.18
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide (PubChem CID 122590613) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide
PubChem CID122590613
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide
SMILESCc1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)nc(C)n1
InChIInChI=1S/C18H18FN5O/c1-11-7-17(22-12(2)21-11)13-3-4-15(16(19)8-13)18(25)23-14-5-6-24(9-14)10-20/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyDDLWDXQHBPERDH-CQSZACIVSA-N
XLogP2.18
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide (CID 122590613) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide is Cc1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)nc(C)n1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide?
The InChIKey is DDLWDXQHBPERDH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-11-7-17(22-12(2)21-11)13-3-4-15(16(19)8-13)18(25)23-14-5-6-24(9-14)10-20/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,23,25)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide has a molecular weight of 339.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide is sourced from PubChem (CID 122590613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).