3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide

C30H32ClN3O6 — CID 69308156

IUPAC3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
SMILESCCc1ccc2c(-c3cccc(Cl)c3)c(CCC(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccccc3)nn12
InChIInChI=1S/C30H32ClN3O6/c1-2-20-11-13-22-25(18-9-6-10-19(31)15-18)21(26(33-34(20)22)17-7-4-3-5-8-17)12-14-24(36)32-30-29(39)28(38)27(37)23(16-35)40-30/h3-11,13,15,23,27-30,35,37-39H,2,12,14,16H2,1H3,(H,32,36)/t23-,27+,28+,29-,30-/m1/s1
InChIKeyLFURMVZPERYNND-KHFKTTBFSA-N
MW566.05 g/mol
LogP2.73
Rot. Bonds8

About 3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide

3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide (PubChem CID 69308156) has the molecular formula C30H32ClN3O6 and a molecular weight of 566.05 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
PubChem CID69308156
Molecular FormulaC30H32ClN3O6
Molecular Weight566.05 g/mol
Exact Mass565.20
IUPAC Name3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
SMILESCCc1ccc2c(-c3cccc(Cl)c3)c(CCC(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccccc3)nn12
InChIInChI=1S/C30H32ClN3O6/c1-2-20-11-13-22-25(18-9-6-10-19(31)15-18)21(26(33-34(20)22)17-7-4-3-5-8-17)12-14-24(36)32-30-29(39)28(38)27(37)23(16-35)40-30/h3-11,13,15,23,27-30,35,37-39H,2,12,14,16H2,1H3,(H,32,36)/t23-,27+,28+,29-,30-/m1/s1
InChIKeyLFURMVZPERYNND-KHFKTTBFSA-N
XLogP2.73
TPSA136.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.05
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The IUPAC name of 3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide (CID 69308156) is 3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide.
What is the SMILES notation for 3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The canonical SMILES for 3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide is CCc1ccc2c(-c3cccc(Cl)c3)c(CCC(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccccc3)nn12.
What is the InChIKey of 3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The InChIKey is LFURMVZPERYNND-KHFKTTBFSA-N. The full InChI is InChI=1S/C30H32ClN3O6/c1-2-20-11-13-22-25(18-9-6-10-19(31)15-18)21(26(33-34(20)22)17-7-4-3-5-8-17)12-14-24(36)32-30-29(39)28(38)27(37)23(16-35)40-30/h3-11,13,15,23,27-30,35,37-39H,2,12,14,16H2,1H3,(H,32,36)/t23-,27+,28+,29-,30-/m1/s1.
What are the key properties of 3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide has a molecular weight of 566.05 g/mol, XLogP of 2.73, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide is sourced from PubChem (CID 69308156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).