(3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide

C24H24FN3O3S — CID 139509602

IUPAC(3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
SMILESCCc1ccnc(N2CC[C@H](COc3ccc(-c4ccc5c(c4)OC[S@@]5=O)cc3F)C2)n1
InChIInChI=1S/C24H24FN3O3S/c1-2-19-7-9-26-24(27-19)28-10-8-16(13-28)14-30-21-5-3-17(11-20(21)25)18-4-6-23-22(12-18)31-15-32(23)29/h3-7,9,11-12,16H,2,8,10,13-15H2,1H3/t16-,32-/m0/s1
InChIKeyRCVYOAAVFFGKBW-KNTRGWTASA-N
MW453.54 g/mol
LogP4.21
Rot. Bonds6

About (3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide

(3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide (PubChem CID 139509602) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is (3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide.

Molecular Properties

Compound Name(3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
PubChem CID139509602
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name(3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
SMILESCCc1ccnc(N2CC[C@H](COc3ccc(-c4ccc5c(c4)OC[S@@]5=O)cc3F)C2)n1
InChIInChI=1S/C24H24FN3O3S/c1-2-19-7-9-26-24(27-19)28-10-8-16(13-28)14-30-21-5-3-17(11-20(21)25)18-4-6-23-22(12-18)31-15-32(23)29/h3-7,9,11-12,16H,2,8,10,13-15H2,1H3/t16-,32-/m0/s1
InChIKeyRCVYOAAVFFGKBW-KNTRGWTASA-N
XLogP4.21
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide?
The IUPAC name of (3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide (CID 139509602) is (3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide.
What is the SMILES notation for (3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide?
The canonical SMILES for (3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide is CCc1ccnc(N2CC[C@H](COc3ccc(-c4ccc5c(c4)OC[S@@]5=O)cc3F)C2)n1.
What is the InChIKey of (3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide?
The InChIKey is RCVYOAAVFFGKBW-KNTRGWTASA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-2-19-7-9-26-24(27-19)28-10-8-16(13-28)14-30-21-5-3-17(11-20(21)25)18-4-6-23-22(12-18)31-15-32(23)29/h3-7,9,11-12,16H,2,8,10,13-15H2,1H3/t16-,32-/m0/s1.
What are the key properties of (3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide?
(3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide has a molecular weight of 453.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide is sourced from PubChem (CID 139509602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).