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

C29H22ClF7N4O3 — CID 118637100

IUPAC(4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@]12CCCN1N(Cc1cccc(Cl)c1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O
InChIInChI=1S/C29H22ClF7N4O3/c1-27-10-3-11-41(27)40(14-16-4-2-5-19(30)23(16)31)26(44)22(24(27)42)25(43)39-20-8-7-17(28(32,33)34)12-18(20)15-6-9-21(38-13-15)29(35,36)37/h2,4-9,12-13,42H,3,10-11,14H2,1H3,(H,39,43)/t27-/m1/s1
InChIKeyCKZIQVZCXKKPBQ-HHHXNRCGSA-N
MW642.96 g/mol
LogP7.14
Rot. Bonds5

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

(4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118637100) has the molecular formula C29H22ClF7N4O3 and a molecular weight of 642.96 g/mol. Its IUPAC name is (4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name(4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID118637100
Molecular FormulaC29H22ClF7N4O3
Molecular Weight642.96 g/mol
Exact Mass642.13
IUPAC Name(4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@]12CCCN1N(Cc1cccc(Cl)c1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O
InChIInChI=1S/C29H22ClF7N4O3/c1-27-10-3-11-41(27)40(14-16-4-2-5-19(30)23(16)31)26(44)22(24(27)42)25(43)39-20-8-7-17(28(32,33)34)12-18(20)15-6-9-21(38-13-15)29(35,36)37/h2,4-9,12-13,42H,3,10-11,14H2,1H3,(H,39,43)/t27-/m1/s1
InChIKeyCKZIQVZCXKKPBQ-HHHXNRCGSA-N
XLogP7.14
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.96
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of (4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118637100) is (4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for (4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for (4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@]12CCCN1N(Cc1cccc(Cl)c1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O.
What is the InChIKey of (4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is CKZIQVZCXKKPBQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H22ClF7N4O3/c1-27-10-3-11-41(27)40(14-16-4-2-5-19(30)23(16)31)26(44)22(24(27)42)25(43)39-20-8-7-17(28(32,33)34)12-18(20)15-6-9-21(38-13-15)29(35,36)37/h2,4-9,12-13,42H,3,10-11,14H2,1H3,(H,39,43)/t27-/m1/s1.
What are the key properties of (4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
(4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 642.96 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118637100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).