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

C27H20Cl2F6N6O4 — CID 118624234

IUPAC1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC12CCCN1N(Cc1c(Cl)cc(O)cc1Cl)C(=O)C(C(=O)Nc1cnc(C(F)(F)F)nc1-c1ccc(C(F)(F)F)nc1)=C2O
InChIInChI=1S/C27H20Cl2F6N6O4/c1-25-5-2-6-41(25)40(11-14-15(28)7-13(42)8-16(14)29)23(45)19(21(25)43)22(44)38-17-10-37-24(27(33,34)35)39-20(17)12-3-4-18(36-9-12)26(30,31)32/h3-4,7-10,42-43H,2,5-6,11H2,1H3,(H,38,44)
InChIKeyPQRCGJXQKPSQEM-UHFFFAOYSA-N
MW677.39 g/mol
LogP6.15
Rot. Bonds5

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

1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118624234) has the molecular formula C27H20Cl2F6N6O4 and a molecular weight of 677.39 g/mol. Its IUPAC name is 1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID118624234
Molecular FormulaC27H20Cl2F6N6O4
Molecular Weight677.39 g/mol
Exact Mass676.08
IUPAC Name1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC12CCCN1N(Cc1c(Cl)cc(O)cc1Cl)C(=O)C(C(=O)Nc1cnc(C(F)(F)F)nc1-c1ccc(C(F)(F)F)nc1)=C2O
InChIInChI=1S/C27H20Cl2F6N6O4/c1-25-5-2-6-41(25)40(11-14-15(28)7-13(42)8-16(14)29)23(45)19(21(25)43)22(44)38-17-10-37-24(27(33,34)35)39-20(17)12-3-4-18(36-9-12)26(30,31)32/h3-4,7-10,42-43H,2,5-6,11H2,1H3,(H,38,44)
InChIKeyPQRCGJXQKPSQEM-UHFFFAOYSA-N
XLogP6.15
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.39
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118624234) is 1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is CC12CCCN1N(Cc1c(Cl)cc(O)cc1Cl)C(=O)C(C(=O)Nc1cnc(C(F)(F)F)nc1-c1ccc(C(F)(F)F)nc1)=C2O.
What is the InChIKey of 1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is PQRCGJXQKPSQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2F6N6O4/c1-25-5-2-6-41(25)40(11-14-15(28)7-13(42)8-16(14)29)23(45)19(21(25)43)22(44)38-17-10-37-24(27(33,34)35)39-20(17)12-3-4-18(36-9-12)26(30,31)32/h3-4,7-10,42-43H,2,5-6,11H2,1H3,(H,38,44).
What are the key properties of 1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 677.39 g/mol, XLogP of 6.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118624234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).