(3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one

C25H23F2N7O4S — CID 90445865

IUPAC(3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one
SMILESCC1C[C@@H](Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C(=O)N1S(=O)(=O)C1CC1
InChIInChI=1S/C25H23F2N7O4S/c1-14-10-21(25(35)34(14)39(36,37)16-6-7-16)29-23-18(27)12-28-24(30-23)20-11-22(19-8-9-38-32-19)33(31-20)13-15-4-2-3-5-17(15)26/h2-5,8-9,11-12,14,16,21H,6-7,10,13H2,1H3,(H,28,29,30)/t14?,21-/m1/s1
InChIKeyCZBOKHMTFQKTMI-OKKPIIHCSA-N
MW555.57 g/mol
LogP3.22
Rot. Bonds8

About (3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one

(3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one (PubChem CID 90445865) has the molecular formula C25H23F2N7O4S and a molecular weight of 555.57 g/mol. Its IUPAC name is (3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one
PubChem CID90445865
Molecular FormulaC25H23F2N7O4S
Molecular Weight555.57 g/mol
Exact Mass555.15
IUPAC Name(3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one
SMILESCC1C[C@@H](Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C(=O)N1S(=O)(=O)C1CC1
InChIInChI=1S/C25H23F2N7O4S/c1-14-10-21(25(35)34(14)39(36,37)16-6-7-16)29-23-18(27)12-28-24(30-23)20-11-22(19-8-9-38-32-19)33(31-20)13-15-4-2-3-5-17(15)26/h2-5,8-9,11-12,14,16,21H,6-7,10,13H2,1H3,(H,28,29,30)/t14?,21-/m1/s1
InChIKeyCZBOKHMTFQKTMI-OKKPIIHCSA-N
XLogP3.22
TPSA136.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one?
The IUPAC name of (3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one (CID 90445865) is (3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one is CC1C[C@@H](Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C(=O)N1S(=O)(=O)C1CC1.
What is the InChIKey of (3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one?
The InChIKey is CZBOKHMTFQKTMI-OKKPIIHCSA-N. The full InChI is InChI=1S/C25H23F2N7O4S/c1-14-10-21(25(35)34(14)39(36,37)16-6-7-16)29-23-18(27)12-28-24(30-23)20-11-22(19-8-9-38-32-19)33(31-20)13-15-4-2-3-5-17(15)26/h2-5,8-9,11-12,14,16,21H,6-7,10,13H2,1H3,(H,28,29,30)/t14?,21-/m1/s1.
What are the key properties of (3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one?
(3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one has a molecular weight of 555.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-cyclopropylsulfonyl-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 90445865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).