(1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one

C20H18ClFN6O2 — CID 90458225

IUPAC(1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)[C@@H]3CC[C@H]2C3)n1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H18ClFN6O2/c1-10(18-25-16(27-30-18)11-2-5-13(21)6-3-11)24-20-23-9-15(22)17(26-20)28-14-7-4-12(8-14)19(28)29/h2-3,5-6,9-10,12,14H,4,7-8H2,1H3,(H,23,24,26)/t10-,12+,14-/m0/s1
InChIKeyFTNKZJXFXBQARB-SUHUHFCYSA-N
MW428.86 g/mol
LogP4.01
Rot. Bonds5

About (1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one

(1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 90458225) has the molecular formula C20H18ClFN6O2 and a molecular weight of 428.86 g/mol. Its IUPAC name is (1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID90458225
Molecular FormulaC20H18ClFN6O2
Molecular Weight428.86 g/mol
Exact Mass428.12
IUPAC Name(1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)[C@@H]3CC[C@H]2C3)n1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H18ClFN6O2/c1-10(18-25-16(27-30-18)11-2-5-13(21)6-3-11)24-20-23-9-15(22)17(26-20)28-14-7-4-12(8-14)19(28)29/h2-3,5-6,9-10,12,14H,4,7-8H2,1H3,(H,23,24,26)/t10-,12+,14-/m0/s1
InChIKeyFTNKZJXFXBQARB-SUHUHFCYSA-N
XLogP4.01
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one (CID 90458225) is (1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one is C[C@H](Nc1ncc(F)c(N2C(=O)[C@@H]3CC[C@H]2C3)n1)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of (1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is FTNKZJXFXBQARB-SUHUHFCYSA-N. The full InChI is InChI=1S/C20H18ClFN6O2/c1-10(18-25-16(27-30-18)11-2-5-13(21)6-3-11)24-20-23-9-15(22)17(26-20)28-14-7-4-12(8-14)19(28)29/h2-3,5-6,9-10,12,14H,4,7-8H2,1H3,(H,23,24,26)/t10-,12+,14-/m0/s1.
What are the key properties of (1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 428.86 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 90458225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).