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

IUPACpropan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate
SMILESCc1c(-c2ccc(C#N)cc2)c(C(=O)OC(C)C)c(C(C)(F)F)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=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
InChIKeyKVNUBYOVYXSSGX-UHFFFAOYSA-N
MW487.93 g/mol
LogP5.60
Rot. Bonds7

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 Namepropan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate
PubChem CID143243764
Molecular FormulaC25H24ClF2N3O3
Molecular Weight487.93 g/mol
Exact Mass487.15
IUPAC Namepropan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate
SMILESCc1c(-c2ccc(C#N)cc2)c(C(=O)OC(C)C)c(C(C)(F)F)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=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
InChIKeyKVNUBYOVYXSSGX-UHFFFAOYSA-N
XLogP5.60
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.93
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 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).