1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one

C30H33F2N5O2 — CID 149288632

About 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one

1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 149288632) has the molecular formula C30H33F2N5O2 and a molecular weight of 533.62 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 149288632
• Molecular Formula: C30H33F2N5O2
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.26
• IUPAC Name: 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
• SMILES: COCCC1C[C@@H](CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1
• InChI: InChI=1S/C30H33F2N5O2/c1-19-28(37(24-7-5-4-6-8-24)35-29(19)22-17-33-36(2)18-22)16-25(38)14-21-13-23(11-12-39-3)34-30(21)20-9-10-26(31)27(32)15-20/h4-10,15,17-18,21,23,30,34H,11-14,16H2,1-3H3/t21-,23?,30-/m0/s1
• InChIKey: XUKATJIIRGKFJI-CWNJYSJBSA-N
• XLogP: 5.12
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The IUPAC name of 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one (CID 149288632) is 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one.

What is the SMILES notation for 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The canonical SMILES for 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one is COCCC1C[C@@H](CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1.

What is the InChIKey of 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The InChIKey is XUKATJIIRGKFJI-CWNJYSJBSA-N. The full InChI is InChI=1S/C30H33F2N5O2/c1-19-28(37(24-7-5-4-6-8-24)35-29(19)22-17-33-36(2)18-22)16-25(38)14-21-13-23(11-12-39-3)34-30(21)20-9-10-26(31)27(32)15-20/h4-10,15,17-18,21,23,30,34H,11-14,16H2,1-3H3/t21-,23?,30-/m0/s1.

What are the key properties of 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?

1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 533.62 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 149288632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).