N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

C38H42F5N7O3 — CID 90433888

IUPACN-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCCCN(CCC)CCOc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3ncnc(C#N)c3C)=C(C)C3(C)CCCN23)c(F)c1F
InChIInChI=1S/C38H42F5N7O3/c1-6-14-48(15-7-2)17-18-53-30-12-9-25(32(39)33(30)40)21-49-36(52)31(24(4)37(5)13-8-16-50(37)49)35(51)47-28-11-10-26(38(41,42)43)19-27(28)34-23(3)29(20-44)45-22-46-34/h9-12,19,22H,6-8,13-18,21H2,1-5H3,(H,47,51)
InChIKeyRELZPGYXMSEJBE-UHFFFAOYSA-N
MW739.79 g/mol
LogP7.19
Rot. Bonds13

About N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 90433888) has the molecular formula C38H42F5N7O3 and a molecular weight of 739.79 g/mol. Its IUPAC name is N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID90433888
Molecular FormulaC38H42F5N7O3
Molecular Weight739.79 g/mol
Exact Mass739.33
IUPAC NameN-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCCCN(CCC)CCOc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3ncnc(C#N)c3C)=C(C)C3(C)CCCN23)c(F)c1F
InChIInChI=1S/C38H42F5N7O3/c1-6-14-48(15-7-2)17-18-53-30-12-9-25(32(39)33(30)40)21-49-36(52)31(24(4)37(5)13-8-16-50(37)49)35(51)47-28-11-10-26(38(41,42)43)19-27(28)34-23(3)29(20-44)45-22-46-34/h9-12,19,22H,6-8,13-18,21H2,1-5H3,(H,47,51)
InChIKeyRELZPGYXMSEJBE-UHFFFAOYSA-N
XLogP7.19
TPSA114.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.79
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-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 N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 90433888) is N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is CCCN(CCC)CCOc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3-c3ncnc(C#N)c3C)=C(C)C3(C)CCCN23)c(F)c1F.
What is the InChIKey of N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is RELZPGYXMSEJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F5N7O3/c1-6-14-48(15-7-2)17-18-53-30-12-9-25(32(39)33(30)40)21-49-36(52)31(24(4)37(5)13-8-16-50(37)49)35(51)47-28-11-10-26(38(41,42)43)19-27(28)34-23(3)29(20-44)45-22-46-34/h9-12,19,22H,6-8,13-18,21H2,1-5H3,(H,47,51).
What are the key properties of N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 739.79 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-cyano-5-methylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[4-[2-(dipropylamino)ethoxy]-2,3-difluorophenyl]methyl]-4,4a-dimethyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 90433888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).