2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one

C24H26F2N4O2S — CID 159637974

IUPAC2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCCn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)C[C@@H](c3ccccc3)C3CC3)nc2c1=O
InChIInChI=1S/C24H26F2N4O2S/c1-2-29-21(20(25)26)28-22-19(23(29)32)27-24(33-22)30-12-6-9-17(30)18(31)13-16(15-10-11-15)14-7-4-3-5-8-14/h3-5,7-8,15-17,20H,2,6,9-13H2,1H3/t16-,17+/m0/s1
InChIKeyMPZFJMZTROMAPN-DLBZAZTESA-N
MW472.56 g/mol
LogP4.93
Rot. Bonds8

About 2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one

2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one (PubChem CID 159637974) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
PubChem CID159637974
Molecular FormulaC24H26F2N4O2S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCCn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)C[C@@H](c3ccccc3)C3CC3)nc2c1=O
InChIInChI=1S/C24H26F2N4O2S/c1-2-29-21(20(25)26)28-22-19(23(29)32)27-24(33-22)30-12-6-9-17(30)18(31)13-16(15-10-11-15)14-7-4-3-5-8-14/h3-5,7-8,15-17,20H,2,6,9-13H2,1H3/t16-,17+/m0/s1
InChIKeyMPZFJMZTROMAPN-DLBZAZTESA-N
XLogP4.93
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The IUPAC name of 2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one (CID 159637974) is 2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The canonical SMILES for 2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one is CCn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)C[C@@H](c3ccccc3)C3CC3)nc2c1=O.
What is the InChIKey of 2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The InChIKey is MPZFJMZTROMAPN-DLBZAZTESA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c1-2-29-21(20(25)26)28-22-19(23(29)32)27-24(33-22)30-12-6-9-17(30)18(31)13-16(15-10-11-15)14-7-4-3-5-8-14/h3-5,7-8,15-17,20H,2,6,9-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of 2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one has a molecular weight of 472.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 159637974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).