(4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

C36H36F5N3O7 — CID 118637061

IUPAC(4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1cccc(-c2cc(C(F)(F)F)ccc2NC(=O)C2=C(O)[C@@]3(C)CCCN3N(Cc3ccc(OC[C@H]4CCCO4)c(F)c3F)C2=O)c1OC
InChIInChI=1S/C36H36F5N3O7/c1-35-14-6-15-44(35)43(18-20-10-13-26(30(38)29(20)37)51-19-22-7-5-16-50-22)34(47)28(32(35)45)33(46)42-25-12-11-21(36(39,40)41)17-24(25)23-8-4-9-27(48-2)31(23)49-3/h4,8-13,17,22,45H,5-7,14-16,18-19H2,1-3H3,(H,42,46)/t22-,35-/m1/s1
InChIKeyAVQMMSJWEWWYPG-VXJJZJMSSA-N
MW717.69 g/mol
LogP6.79
Rot. Bonds10

About (4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

(4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118637061) has the molecular formula C36H36F5N3O7 and a molecular weight of 717.69 g/mol. Its IUPAC name is (4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name(4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID118637061
Molecular FormulaC36H36F5N3O7
Molecular Weight717.69 g/mol
Exact Mass717.25
IUPAC Name(4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1cccc(-c2cc(C(F)(F)F)ccc2NC(=O)C2=C(O)[C@@]3(C)CCCN3N(Cc3ccc(OC[C@H]4CCCO4)c(F)c3F)C2=O)c1OC
InChIInChI=1S/C36H36F5N3O7/c1-35-14-6-15-44(35)43(18-20-10-13-26(30(38)29(20)37)51-19-22-7-5-16-50-22)34(47)28(32(35)45)33(46)42-25-12-11-21(36(39,40)41)17-24(25)23-8-4-9-27(48-2)31(23)49-3/h4,8-13,17,22,45H,5-7,14-16,18-19H2,1-3H3,(H,42,46)/t22-,35-/m1/s1
InChIKeyAVQMMSJWEWWYPG-VXJJZJMSSA-N
XLogP6.79
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.69
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of (4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118637061) is (4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for (4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for (4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is COc1cccc(-c2cc(C(F)(F)F)ccc2NC(=O)C2=C(O)[C@@]3(C)CCCN3N(Cc3ccc(OC[C@H]4CCCO4)c(F)c3F)C2=O)c1OC.
What is the InChIKey of (4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is AVQMMSJWEWWYPG-VXJJZJMSSA-N. The full InChI is InChI=1S/C36H36F5N3O7/c1-35-14-6-15-44(35)43(18-20-10-13-26(30(38)29(20)37)51-19-22-7-5-16-50-22)34(47)28(32(35)45)33(46)42-25-12-11-21(36(39,40)41)17-24(25)23-8-4-9-27(48-2)31(23)49-3/h4,8-13,17,22,45H,5-7,14-16,18-19H2,1-3H3,(H,42,46)/t22-,35-/m1/s1.
What are the key properties of (4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
(4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 717.69 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-N-[2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118637061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).