4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one

C23H25FN4OS — CID 110262869

IUPAC4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one
SMILESCc1cc(Nc2nccs2)cc(C2CCCN2C(=O)CCCc2ccc(F)cc2)n1
InChIInChI=1S/C23H25FN4OS/c1-16-14-19(27-23-25-11-13-30-23)15-20(26-16)21-5-3-12-28(21)22(29)6-2-4-17-7-9-18(24)10-8-17/h7-11,13-15,21H,2-6,12H2,1H3,(H,25,26,27)
InChIKeyZOKRVBQKLCZQCB-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.42
Rot. Bonds7

About 4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one

4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 110262869) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one
PubChem CID110262869
Molecular FormulaC23H25FN4OS
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one
SMILESCc1cc(Nc2nccs2)cc(C2CCCN2C(=O)CCCc2ccc(F)cc2)n1
InChIInChI=1S/C23H25FN4OS/c1-16-14-19(27-23-25-11-13-30-23)15-20(26-16)21-5-3-12-28(21)22(29)6-2-4-17-7-9-18(24)10-8-17/h7-11,13-15,21H,2-6,12H2,1H3,(H,25,26,27)
InChIKeyZOKRVBQKLCZQCB-UHFFFAOYSA-N
XLogP5.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one (CID 110262869) is 4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one is Cc1cc(Nc2nccs2)cc(C2CCCN2C(=O)CCCc2ccc(F)cc2)n1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is ZOKRVBQKLCZQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-16-14-19(27-23-25-11-13-30-23)15-20(26-16)21-5-3-12-28(21)22(29)6-2-4-17-7-9-18(24)10-8-17/h7-11,13-15,21H,2-6,12H2,1H3,(H,25,26,27).
What are the key properties of 4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one?
4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 424.55 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 110262869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).