ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate

C33H32F2N2O7 — CID 86627049

IUPACethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2cccc(OC)n2)c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCc2ccccc2)c1C=O
InChIInChI=1S/C33H32F2N2O7/c1-3-42-32(39)30-25(17-23-10-7-11-29(36-23)40-2)31(37(26(30)18-38)20-41-19-21-8-5-4-6-9-21)22-12-15-27(44-33(34)35)28(16-22)43-24-13-14-24/h4-12,15-16,18,24,33H,3,13-14,17,19-20H2,1-2H3
InChIKeyFURBIVCDCUWXHX-UHFFFAOYSA-N
MW606.62 g/mol
LogP6.46
Rot. Bonds15

About ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate

ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate (PubChem CID 86627049) has the molecular formula C33H32F2N2O7 and a molecular weight of 606.62 g/mol. Its IUPAC name is ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate
PubChem CID86627049
Molecular FormulaC33H32F2N2O7
Molecular Weight606.62 g/mol
Exact Mass606.22
IUPAC Nameethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2cccc(OC)n2)c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCc2ccccc2)c1C=O
InChIInChI=1S/C33H32F2N2O7/c1-3-42-32(39)30-25(17-23-10-7-11-29(36-23)40-2)31(37(26(30)18-38)20-41-19-21-8-5-4-6-9-21)22-12-15-27(44-33(34)35)28(16-22)43-24-13-14-24/h4-12,15-16,18,24,33H,3,13-14,17,19-20H2,1-2H3
InChIKeyFURBIVCDCUWXHX-UHFFFAOYSA-N
XLogP6.46
TPSA98.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate (CID 86627049) is ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate is CCOC(=O)c1c(Cc2cccc(OC)n2)c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCc2ccccc2)c1C=O.
What is the InChIKey of ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate?
The InChIKey is FURBIVCDCUWXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N2O7/c1-3-42-32(39)30-25(17-23-10-7-11-29(36-23)40-2)31(37(26(30)18-38)20-41-19-21-8-5-4-6-9-21)22-12-15-27(44-33(34)35)28(16-22)43-24-13-14-24/h4-12,15-16,18,24,33H,3,13-14,17,19-20H2,1-2H3.
What are the key properties of ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate?
ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 606.62 g/mol, XLogP of 6.46, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 86627049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).