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

C34H40FN7O3 — CID 147848897

IUPAC1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(N4CC(OC)C4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C
InChIInChI=1S/C34H40FN7O3/c1-22-30(17-28(43)15-24-14-27(11-13-44-3)40(2)33(24)23-10-12-36-31(35)16-23)42(26-8-6-5-7-9-26)39-32(22)25-18-37-34(38-19-25)41-20-29(21-41)45-4/h5-10,12,16,18-19,24,27,29,33H,11,13-15,17,20-21H2,1-4H3/t24-,27+,33-/m0/s1
InChIKeyHUKXGDCTEFZPCC-OQQAHCFDSA-N
MW613.74 g/mol
LogP4.61
Rot. Bonds12

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

1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147848897) has the molecular formula C34H40FN7O3 and a molecular weight of 613.74 g/mol. Its IUPAC name is 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-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-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID147848897
Molecular FormulaC34H40FN7O3
Molecular Weight613.74 g/mol
Exact Mass613.32
IUPAC Name1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(N4CC(OC)C4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C
InChIInChI=1S/C34H40FN7O3/c1-22-30(17-28(43)15-24-14-27(11-13-44-3)40(2)33(24)23-10-12-36-31(35)16-23)42(26-8-6-5-7-9-26)39-32(22)25-18-37-34(38-19-25)41-20-29(21-41)45-4/h5-10,12,16,18-19,24,27,29,33H,11,13-15,17,20-21H2,1-4H3/t24-,27+,33-/m0/s1
InChIKeyHUKXGDCTEFZPCC-OQQAHCFDSA-N
XLogP4.61
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.74
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-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-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 147848897) is 1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-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-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-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-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is COCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(N4CC(OC)C4)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-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is HUKXGDCTEFZPCC-OQQAHCFDSA-N. The full InChI is InChI=1S/C34H40FN7O3/c1-22-30(17-28(43)15-24-14-27(11-13-44-3)40(2)33(24)23-10-12-36-31(35)16-23)42(26-8-6-5-7-9-26)39-32(22)25-18-37-34(38-19-25)41-20-29(21-41)45-4/h5-10,12,16,18-19,24,27,29,33H,11,13-15,17,20-21H2,1-4H3/t24-,27+,33-/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-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
1-[(2R,3S,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 613.74 g/mol, XLogP of 4.61, 12 rotatable bonds, 0 hydrogen bond donors, and 10 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-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147848897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).