[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone

C28H23FN4O2S — CID 2552509

IUPAC[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone
SMILESCOc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1
InChIInChI=1S/C28H23FN4O2S/c1-35-21-7-4-6-18(16-21)26-22(17-33(31-26)20-13-11-19(29)12-14-20)28(34)32-15-5-9-24(32)27-30-23-8-2-3-10-25(23)36-27/h2-4,6-8,10-14,16-17,24H,5,9,15H2,1H3/t24-/m1/s1
InChIKeyRVWVNIRFTXAOIL-XMMPIXPASA-N
MW498.58 g/mol
LogP6.27
Rot. Bonds5

About [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone (PubChem CID 2552509) has the molecular formula C28H23FN4O2S and a molecular weight of 498.58 g/mol. Its IUPAC name is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone
PubChem CID2552509
Molecular FormulaC28H23FN4O2S
Molecular Weight498.58 g/mol
Exact Mass498.15
IUPAC Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone
SMILESCOc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1
InChIInChI=1S/C28H23FN4O2S/c1-35-21-7-4-6-18(16-21)26-22(17-33(31-26)20-13-11-19(29)12-14-20)28(34)32-15-5-9-24(32)27-30-23-8-2-3-10-25(23)36-27/h2-4,6-8,10-14,16-17,24H,5,9,15H2,1H3/t24-/m1/s1
InChIKeyRVWVNIRFTXAOIL-XMMPIXPASA-N
XLogP6.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone?
The IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone (CID 2552509) is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone is COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1.
What is the InChIKey of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone?
The InChIKey is RVWVNIRFTXAOIL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H23FN4O2S/c1-35-21-7-4-6-18(16-21)26-22(17-33(31-26)20-13-11-19(29)12-14-20)28(34)32-15-5-9-24(32)27-30-23-8-2-3-10-25(23)36-27/h2-4,6-8,10-14,16-17,24H,5,9,15H2,1H3/t24-/m1/s1.
What are the key properties of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone?
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone has a molecular weight of 498.58 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 2552509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).