2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide

C21H24FN3O4S — CID 174205429

IUPAC2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
SMILESCC(C=CS(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1Oc1cccc(F)c1
InChIInChI=1S/C21H24FN3O4S/c1-14(10-11-30(2,27)28)24-20(26)18-13-23-19(15-6-3-4-7-15)25-21(18)29-17-9-5-8-16(22)12-17/h5,8-15H,3-4,6-7H2,1-2H3,(H,24,26)
InChIKeyITBVMNFRGNRASQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.74
Rot. Bonds7

About 2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide

2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide (PubChem CID 174205429) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
PubChem CID174205429
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
SMILESCC(C=CS(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1Oc1cccc(F)c1
InChIInChI=1S/C21H24FN3O4S/c1-14(10-11-30(2,27)28)24-20(26)18-13-23-19(15-6-3-4-7-15)25-21(18)29-17-9-5-8-16(22)12-17/h5,8-15H,3-4,6-7H2,1-2H3,(H,24,26)
InChIKeyITBVMNFRGNRASQ-UHFFFAOYSA-N
XLogP3.74
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 174202770
4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
CID 174203934
2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
CID 174201609
4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 174163493
2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 170718098
2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
CID 174208561
2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 174201237
2-cyclopentyl-4-methyl-N-(4-methylsulfonylbut-3-en-2-yl)-6-phenoxypyrimidine-5-carboxamide
CID 174201561
2-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 170718296
4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide
CID 174200852
N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide
CID 174200842
N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 174202767

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide (CID 174205429) is 2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide is CC(C=CS(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1Oc1cccc(F)c1.
What is the InChIKey of 2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
The InChIKey is ITBVMNFRGNRASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-14(10-11-30(2,27)28)24-20(26)18-13-23-19(15-6-3-4-7-15)25-21(18)29-17-9-5-8-16(22)12-17/h5,8-15H,3-4,6-7H2,1-2H3,(H,24,26).
What are the key properties of 2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 174205429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).