1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one

C31H35FN6O2 — CID 149477649

IUPAC1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C
InChIInChI=1S/C31H35FN6O2/c1-20-28(38(25-8-6-5-7-9-25)36-30(20)24-18-34-21(2)35-19-24)17-27(39)15-23-14-26(11-13-40-4)37(3)31(23)22-10-12-33-29(32)16-22/h5-10,12,16,18-19,23,26,31H,11,13-15,17H2,1-4H3/t23-,26+,31-/m0/s1
InChIKeyZCPQPVSTYVTFJU-OXVGDENJSA-N
MW542.66 g/mol
LogP5.08
Rot. Bonds10

About 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one

1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 149477649) has the molecular formula C31H35FN6O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID149477649
Molecular FormulaC31H35FN6O2
Molecular Weight542.66 g/mol
Exact Mass542.28
IUPAC Name1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C
InChIInChI=1S/C31H35FN6O2/c1-20-28(38(25-8-6-5-7-9-25)36-30(20)24-18-34-21(2)35-19-24)17-27(39)15-23-14-26(11-13-40-4)37(3)31(23)22-10-12-33-29(32)16-22/h5-10,12,16,18-19,23,26,31H,11,13-15,17H2,1-4H3/t23-,26+,31-/m0/s1
InChIKeyZCPQPVSTYVTFJU-OXVGDENJSA-N
XLogP5.08
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one (CID 149477649) is 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one is COCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C.
What is the InChIKey of 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is ZCPQPVSTYVTFJU-OXVGDENJSA-N. The full InChI is InChI=1S/C31H35FN6O2/c1-20-28(38(25-8-6-5-7-9-25)36-30(20)24-18-34-21(2)35-19-24)17-27(39)15-23-14-26(11-13-40-4)37(3)31(23)22-10-12-33-29(32)16-22/h5-10,12,16,18-19,23,26,31H,11,13-15,17H2,1-4H3/t23-,26+,31-/m0/s1.
What are the key properties of 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?
1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 542.66 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 149477649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).