2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

C31H28F2N4O5 — CID 66602462

IUPAC2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESCOc1cccc(Cc2c(-c3ccc(OC(F)F)c(OC4CC4)c3)n(COCc3ccccc3)c3cn[nH]c(=O)c23)n1
InChIInChI=1S/C31H28F2N4O5/c1-39-27-9-5-8-21(35-27)15-23-28-24(16-34-36-30(28)38)37(18-40-17-19-6-3-2-4-7-19)29(23)20-10-13-25(42-31(32)33)26(14-20)41-22-11-12-22/h2-10,13-14,16,22,31H,11-12,15,17-18H2,1H3,(H,36,38)
InChIKeyXEGIRVNXKHTZMP-UHFFFAOYSA-N
MW574.58 g/mol
LogP5.70
Rot. Bonds12

About 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602462) has the molecular formula C31H28F2N4O5 and a molecular weight of 574.58 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602462
Molecular FormulaC31H28F2N4O5
Molecular Weight574.58 g/mol
Exact Mass574.20
IUPAC Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESCOc1cccc(Cc2c(-c3ccc(OC(F)F)c(OC4CC4)c3)n(COCc3ccccc3)c3cn[nH]c(=O)c23)n1
InChIInChI=1S/C31H28F2N4O5/c1-39-27-9-5-8-21(35-27)15-23-28-24(16-34-36-30(28)38)37(18-40-17-19-6-3-2-4-7-19)29(23)20-10-13-25(42-31(32)33)26(14-20)41-22-11-12-22/h2-10,13-14,16,22,31H,11-12,15,17-18H2,1H3,(H,36,38)
InChIKeyXEGIRVNXKHTZMP-UHFFFAOYSA-N
XLogP5.70
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 66602462) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is COc1cccc(Cc2c(-c3ccc(OC(F)F)c(OC4CC4)c3)n(COCc3ccccc3)c3cn[nH]c(=O)c23)n1.
What is the InChIKey of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is XEGIRVNXKHTZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O5/c1-39-27-9-5-8-21(35-27)15-23-28-24(16-34-36-30(28)38)37(18-40-17-19-6-3-2-4-7-19)29(23)20-10-13-25(42-31(32)33)26(14-20)41-22-11-12-22/h2-10,13-14,16,22,31H,11-12,15,17-18H2,1H3,(H,36,38).
What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 574.58 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).