propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate

C25H24ClF2N3O3 — CID 143243764

About propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate

propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate (PubChem CID 143243764) has the molecular formula C25H24ClF2N3O3 and a molecular weight of 487.93 g/mol. Its IUPAC name is propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate
• PubChem CID: 143243764
• Molecular Formula: C25H24ClF2N3O3
• Molecular Weight: 487.93 g/mol
• Exact Mass: 487.15
• IUPAC Name: propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate
• SMILES: Cc1c(-c2ccc(C#N)cc2)c(C(=O)OC(C)C)c(C(C)(F)F)n1Cc1cnc(Cl)c(CO)c1
• InChI: InChI=1S/C25H24ClF2N3O3/c1-14(2)34-24(33)21-20(18-7-5-16(10-29)6-8-18)15(3)31(22(21)25(4,27)28)12-17-9-19(13-32)23(26)30-11-17/h5-9,11,14,32H,12-13H2,1-4H3
• InChIKey: KVNUBYOVYXSSGX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 88.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.93
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate?

The IUPAC name of propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate (CID 143243764) is propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate.

What is the SMILES notation for propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate?

The canonical SMILES for propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate is Cc1c(-c2ccc(C#N)cc2)c(C(=O)OC(C)C)c(C(C)(F)F)n1Cc1cnc(Cl)c(CO)c1.

What is the InChIKey of propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate?

The InChIKey is KVNUBYOVYXSSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O3/c1-14(2)34-24(33)21-20(18-7-5-16(10-29)6-8-18)15(3)31(22(21)25(4,27)28)12-17-9-19(13-32)23(26)30-11-17/h5-9,11,14,32H,12-13H2,1-4H3.

What are the key properties of propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate?

propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate has a molecular weight of 487.93 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate is sourced from PubChem (CID 143243764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).