1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol

C27H35F2N5O3 — CID 123428756

About 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol

1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol (PubChem CID 123428756) has the molecular formula C27H35F2N5O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol
• PubChem CID: 123428756
• Molecular Formula: C27H35F2N5O3
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol
• SMILES: COCCN1CC(NC(O)Nc2c(C)c(CC(C)O)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C27H35F2N5O3/c1-17(35)13-24-18(2)26(34(32-24)20-7-5-4-6-8-20)31-27(36)30-25-16-33(11-12-37-3)15-21(25)19-9-10-22(28)23(29)14-19/h4-10,14,17,21,25,27,30-31,35-36H,11-13,15-16H2,1-3H3
• InChIKey: LTXXSQJIPJNWMY-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 94.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol?

The IUPAC name of 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol (CID 123428756) is 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol.

What is the SMILES notation for 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol?

The canonical SMILES for 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol is COCCN1CC(NC(O)Nc2c(C)c(CC(C)O)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol?

The InChIKey is LTXXSQJIPJNWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O3/c1-17(35)13-24-18(2)26(34(32-24)20-7-5-4-6-8-20)31-27(36)30-25-16-33(11-12-37-3)15-21(25)19-9-10-22(28)23(29)14-19/h4-10,14,17,21,25,27,30-31,35-36H,11-13,15-16H2,1-3H3.

What are the key properties of 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol?

1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol has a molecular weight of 515.61 g/mol, XLogP of 2.77, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-hydroxymethyl]amino]-4-methyl-1-phenylpyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 123428756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).