(4aR)-1-[(3,4-difluorophenyl)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

C29H22F8N4O3 — CID 118637072

IUPAC(4aR)-1-[(3,4-difluorophenyl)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(Cc1ccc(F)c(F)c1)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O
InChIInChI=1S/C29H22F8N4O3/c1-27-9-2-10-41(27)40(14-15-3-6-19(30)20(31)11-15)26(44)23(24(27)42)25(43)39-21-7-5-17(28(32,33)34)12-18(21)16-4-8-22(38-13-16)29(35,36)37/h3-8,11-13,42H,2,9-10,14H2,1H3,(H,39,43)/t27-/m1/s1
InChIKeyNTAULIUOQOXYCG-HHHXNRCGSA-N
MW626.50 g/mol
LogP6.63
Rot. Bonds5

About (4aR)-1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 118637072) has the molecular formula C29H22F8N4O3 and a molecular weight of 626.50 g/mol. Its IUPAC name is (4aR)-1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 CID118637072
Molecular FormulaC29H22F8N4O3
Molecular Weight626.50 g/mol
Exact Mass626.16
IUPAC Name(4aR)-1-[(3,4-difluorophenyl)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(Cc1ccc(F)c(F)c1)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O
InChIInChI=1S/C29H22F8N4O3/c1-27-9-2-10-41(27)40(14-15-3-6-19(30)20(31)11-15)26(44)23(24(27)42)25(43)39-21-7-5-17(28(32,33)34)12-18(21)16-4-8-22(38-13-16)29(35,36)37/h3-8,11-13,42H,2,9-10,14H2,1H3,(H,39,43)/t27-/m1/s1
InChIKeyNTAULIUOQOXYCG-HHHXNRCGSA-N
XLogP6.63
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.50
LogP ≤ 56.63
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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 118637072) is (4aR)-1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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(Cc1ccc(F)c(F)c1)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-[(3,4-difluorophenyl)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 NTAULIUOQOXYCG-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H22F8N4O3/c1-27-9-2-10-41(27)40(14-15-3-6-19(30)20(31)11-15)26(44)23(24(27)42)25(43)39-21-7-5-17(28(32,33)34)12-18(21)16-4-8-22(38-13-16)29(35,36)37/h3-8,11-13,42H,2,9-10,14H2,1H3,(H,39,43)/t27-/m1/s1.
What are the key properties of (4aR)-1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 626.50 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-[(3,4-difluorophenyl)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 118637072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).