(4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

C34H29F5N6O4 — CID 118623929

IUPAC(4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@]12CCCN1N(Cc1cccc(F)c1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1cnc(N3CC4(COC4)C3)c(C#N)c1)=C2O
InChIInChI=1S/C34H29F5N6O4/c1-32-8-3-9-45(32)44(14-19-4-2-5-24(35)27(19)36)31(48)26(28(32)46)30(47)42-25-7-6-22(34(37,38)39)11-23(25)21-10-20(12-40)29(41-13-21)43-15-33(16-43)17-49-18-33/h2,4-7,10-11,13,46H,3,8-9,14-18H2,1H3,(H,42,47)/t32-/m1/s1
InChIKeyNTTKGUMCZGNCLF-JGCGQSQUSA-N
MW680.63 g/mol
LogP5.32
Rot. Bonds6

About (4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

(4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118623929) has the molecular formula C34H29F5N6O4 and a molecular weight of 680.63 g/mol. Its IUPAC name is (4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name(4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID118623929
Molecular FormulaC34H29F5N6O4
Molecular Weight680.63 g/mol
Exact Mass680.22
IUPAC Name(4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@]12CCCN1N(Cc1cccc(F)c1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1cnc(N3CC4(COC4)C3)c(C#N)c1)=C2O
InChIInChI=1S/C34H29F5N6O4/c1-32-8-3-9-45(32)44(14-19-4-2-5-24(35)27(19)36)31(48)26(28(32)46)30(47)42-25-7-6-22(34(37,38)39)11-23(25)21-10-20(12-40)29(41-13-21)43-15-33(16-43)17-49-18-33/h2,4-7,10-11,13,46H,3,8-9,14-18H2,1H3,(H,42,47)/t32-/m1/s1
InChIKeyNTTKGUMCZGNCLF-JGCGQSQUSA-N
XLogP5.32
TPSA122.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.63
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide 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 (4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of (4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118623929) is (4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for (4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for (4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@]12CCCN1N(Cc1cccc(F)c1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1cnc(N3CC4(COC4)C3)c(C#N)c1)=C2O.
What is the InChIKey of (4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is NTTKGUMCZGNCLF-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H29F5N6O4/c1-32-8-3-9-45(32)44(14-19-4-2-5-24(35)27(19)36)31(48)26(28(32)46)30(47)42-25-7-6-22(34(37,38)39)11-23(25)21-10-20(12-40)29(41-13-21)43-15-33(16-43)17-49-18-33/h2,4-7,10-11,13,46H,3,8-9,14-18H2,1H3,(H,42,47)/t32-/m1/s1.
What are the key properties of (4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
(4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 680.63 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118623929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).