1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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

C34H30F8N4O5 — CID 162543722

IUPAC1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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
SMILESCC12CCCN1N(Cc1ccc(OC[C@H]3CCCO3)c(F)c1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O
InChIInChI=1S/C34H30F8N4O5/c1-32-11-3-12-46(32)45(16-19-5-9-24(28(36)27(19)35)51-17-21-4-2-13-50-21)31(49)26(29(32)47)30(48)44-23-8-7-20(33(37,38)39)14-22(23)18-6-10-25(43-15-18)34(40,41)42/h5-10,14-15,21,47H,2-4,11-13,16-17H2,1H3,(H,44,48)/t21-,32?/m1/s1
InChIKeyFHXKWYZDBZNSTN-LFDVRYLKSA-N
MW726.62 g/mol
LogP7.18
Rot. Bonds8

About 1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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

1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 162543722) has the molecular formula C34H30F8N4O5 and a molecular weight of 726.62 g/mol. Its IUPAC name is 1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 Name1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 CID162543722
Molecular FormulaC34H30F8N4O5
Molecular Weight726.62 g/mol
Exact Mass726.21
IUPAC Name1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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
SMILESCC12CCCN1N(Cc1ccc(OC[C@H]3CCCO3)c(F)c1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O
InChIInChI=1S/C34H30F8N4O5/c1-32-11-3-12-46(32)45(16-19-5-9-24(28(36)27(19)35)51-17-21-4-2-13-50-21)31(49)26(29(32)47)30(48)44-23-8-7-20(33(37,38)39)14-22(23)18-6-10-25(43-15-18)34(40,41)42/h5-10,14-15,21,47H,2-4,11-13,16-17H2,1H3,(H,44,48)/t21-,32?/m1/s1
InChIKeyFHXKWYZDBZNSTN-LFDVRYLKSA-N
XLogP7.18
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.62
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 162543722) is 1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 CC12CCCN1N(Cc1ccc(OC[C@H]3CCCO3)c(F)c1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)nc1)=C2O.
What is the InChIKey of 1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 FHXKWYZDBZNSTN-LFDVRYLKSA-N. The full InChI is InChI=1S/C34H30F8N4O5/c1-32-11-3-12-46(32)45(16-19-5-9-24(28(36)27(19)35)51-17-21-4-2-13-50-21)31(49)26(29(32)47)30(48)44-23-8-7-20(33(37,38)39)14-22(23)18-6-10-25(43-15-18)34(40,41)42/h5-10,14-15,21,47H,2-4,11-13,16-17H2,1H3,(H,44,48)/t21-,32?/m1/s1.
What are the key properties of 1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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?
1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 726.62 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,3-difluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]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 162543722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).