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

C28H20F9N5O3 — CID 118637145

IUPAC(4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@]12CCCN1N(Cc1c(F)cc(F)cc1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1cc(C(F)(F)F)ncn1)=C2O
InChIInChI=1S/C28H20F9N5O3/c1-26-5-2-6-42(26)41(11-16-17(30)8-14(29)9-18(16)31)25(45)22(23(26)43)24(44)40-19-4-3-13(27(32,33)34)7-15(19)20-10-21(28(35,36)37)39-12-38-20/h3-4,7-10,12,43H,2,5-6,11H2,1H3,(H,40,44)/t26-/m1/s1
InChIKeyHDTZUNKBYZTWDT-AREMUKBSSA-N
MW645.48 g/mol
LogP6.16
Rot. Bonds5

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

(4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118637145) has the molecular formula C28H20F9N5O3 and a molecular weight of 645.48 g/mol. Its IUPAC name is (4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name(4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID118637145
Molecular FormulaC28H20F9N5O3
Molecular Weight645.48 g/mol
Exact Mass645.14
IUPAC Name(4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@]12CCCN1N(Cc1c(F)cc(F)cc1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1cc(C(F)(F)F)ncn1)=C2O
InChIInChI=1S/C28H20F9N5O3/c1-26-5-2-6-42(26)41(11-16-17(30)8-14(29)9-18(16)31)25(45)22(23(26)43)24(44)40-19-4-3-13(27(32,33)34)7-15(19)20-10-21(28(35,36)37)39-12-38-20/h3-4,7-10,12,43H,2,5-6,11H2,1H3,(H,40,44)/t26-/m1/s1
InChIKeyHDTZUNKBYZTWDT-AREMUKBSSA-N
XLogP6.16
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.48
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-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)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of (4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118637145) is (4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for (4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for (4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@]12CCCN1N(Cc1c(F)cc(F)cc1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1cc(C(F)(F)F)ncn1)=C2O.
What is the InChIKey of (4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is HDTZUNKBYZTWDT-AREMUKBSSA-N. The full InChI is InChI=1S/C28H20F9N5O3/c1-26-5-2-6-42(26)41(11-16-17(30)8-14(29)9-18(16)31)25(45)22(23(26)43)24(44)40-19-4-3-13(27(32,33)34)7-15(19)20-10-21(28(35,36)37)39-12-38-20/h3-4,7-10,12,43H,2,5-6,11H2,1H3,(H,40,44)/t26-/m1/s1.
What are the key properties of (4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
(4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 645.48 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118637145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).