N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide

C18H20FN5O — CID 122590764

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide
SMILESCCN(C(=O)c1ccc(-c2cnn(C)c2)c(F)c1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C18H20FN5O/c1-3-24(15-6-7-23(11-15)12-20)18(25)13-4-5-16(17(19)8-13)14-9-21-22(2)10-14/h4-5,8-10,15H,3,6-7,11H2,1-2H3/t15-/m1/s1
InChIKeyOGQFBZBTRWAMFW-OAHLLOKOSA-N
MW341.39 g/mol
LogP2.24
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 122590764) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID122590764
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide
SMILESCCN(C(=O)c1ccc(-c2cnn(C)c2)c(F)c1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C18H20FN5O/c1-3-24(15-6-7-23(11-15)12-20)18(25)13-4-5-16(17(19)8-13)14-9-21-22(2)10-14/h4-5,8-10,15H,3,6-7,11H2,1-2H3/t15-/m1/s1
InChIKeyOGQFBZBTRWAMFW-OAHLLOKOSA-N
XLogP2.24
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
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]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide (CID 122590764) is N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide is CCN(C(=O)c1ccc(-c2cnn(C)c2)c(F)c1)[C@@H]1CCN(C#N)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is OGQFBZBTRWAMFW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-3-24(15-6-7-23(11-15)12-20)18(25)13-4-5-16(17(19)8-13)14-9-21-22(2)10-14/h4-5,8-10,15H,3,6-7,11H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 341.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-ethyl-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 122590764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).