2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide

C22H23ClFN3O — CID 159909755

IUPAC2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1)C12CC(Cc3nc(Cl)nc4c3CCC4)(C1)C2
InChIInChI=1S/C22H23ClFN3O/c1-13(19(28)25-15-7-5-14(24)6-8-15)22-10-21(11-22,12-22)9-18-16-3-2-4-17(16)26-20(23)27-18/h5-8,13H,2-4,9-12H2,1H3,(H,25,28)
InChIKeyNXAORJBSIATBQG-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.75
Rot. Bonds5

About 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide

2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 159909755) has the molecular formula C22H23ClFN3O and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
PubChem CID159909755
Molecular FormulaC22H23ClFN3O
Molecular Weight399.90 g/mol
Exact Mass399.15
IUPAC Name2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1)C12CC(Cc3nc(Cl)nc4c3CCC4)(C1)C2
InChIInChI=1S/C22H23ClFN3O/c1-13(19(28)25-15-7-5-14(24)6-8-15)22-10-21(11-22,12-22)9-18-16-3-2-4-17(16)26-20(23)27-18/h5-8,13H,2-4,9-12H2,1H3,(H,25,28)
InChIKeyNXAORJBSIATBQG-UHFFFAOYSA-N
XLogP4.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide (CID 159909755) is 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide is CC(C(=O)Nc1ccc(F)cc1)C12CC(Cc3nc(Cl)nc4c3CCC4)(C1)C2.
What is the InChIKey of 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is NXAORJBSIATBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O/c1-13(19(28)25-15-7-5-14(24)6-8-15)22-10-21(11-22,12-22)9-18-16-3-2-4-17(16)26-20(23)27-18/h5-8,13H,2-4,9-12H2,1H3,(H,25,28).
What are the key properties of 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 399.90 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 159909755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).