2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile

C14H13FN6O — CID 171326751

IUPAC2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(F)(c3nc(C4CC4)no3)C2)n1
InChIInChI=1S/C14H13FN6O/c15-14(12-19-11(20-22-12)9-1-2-9)4-6-21(8-14)13-17-5-3-10(7-16)18-13/h3,5,9H,1-2,4,6,8H2
InChIKeyULVYYCIKSACGSV-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.68
Rot. Bonds3

About 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile

2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 171326751) has the molecular formula C14H13FN6O and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID171326751
Molecular FormulaC14H13FN6O
Molecular Weight300.30 g/mol
Exact Mass300.11
IUPAC Name2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(F)(c3nc(C4CC4)no3)C2)n1
InChIInChI=1S/C14H13FN6O/c15-14(12-19-11(20-22-12)9-1-2-9)4-6-21(8-14)13-17-5-3-10(7-16)18-13/h3,5,9H,1-2,4,6,8H2
InChIKeyULVYYCIKSACGSV-UHFFFAOYSA-N
XLogP1.68
TPSA91.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile
CID 171995933
3-cyclopropyl-5-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-fluoropyrrolidin-3-yl]-1,2,4-oxadiazole
CID 171326859
2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 107544838
1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 142475916
2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107544517
2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107543268
2-[3-(fluoromethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 155941665
2-(2-oxo-1,3-oxazolidin-3-yl)pyrimidine-4-carbonitrile
CID 145426910
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 172880469
2-(4-ethoxypiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107543802
2-[4-(methylaminomethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 107552490
3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 172906396

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile (CID 171326751) is 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CCC(F)(c3nc(C4CC4)no3)C2)n1.
What is the InChIKey of 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is ULVYYCIKSACGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6O/c15-14(12-19-11(20-22-12)9-1-2-9)4-6-21(8-14)13-17-5-3-10(7-16)18-13/h3,5,9H,1-2,4,6,8H2.
What are the key properties of 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile?
2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 300.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 171326751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).