3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate

C31H28Cl2F5N7O4 — CID 175989796

IUPAC3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(OC(=O)N(CC(F)F)c1nc(-c2cnn(C(F)F)c2-c2c(F)c(Cl)cc(OC3CC3)c2C#N)cc2c(CCl)n[nH]c(=O)c12)C(C)(C)C
InChIInChI=1S/C31H28Cl2F5N7O4/c1-13(31(2,3)4)48-30(47)44(12-22(34)35)27-24-15(20(9-32)42-43-28(24)46)7-19(41-27)17-11-40-45(29(37)38)26(17)23-16(10-39)21(49-14-5-6-14)8-18(33)25(23)36/h7-8,11,13-14,22,29H,5-6,9,12H2,1-4H3,(H,43,46)
InChIKeyRAJADPBFFBRGNC-UHFFFAOYSA-N
MW728.51 g/mol
LogP7.83
Rot. Bonds10

About 3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate

3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 175989796) has the molecular formula C31H28Cl2F5N7O4 and a molecular weight of 728.51 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate
PubChem CID175989796
Molecular FormulaC31H28Cl2F5N7O4
Molecular Weight728.51 g/mol
Exact Mass727.15
IUPAC Name3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(OC(=O)N(CC(F)F)c1nc(-c2cnn(C(F)F)c2-c2c(F)c(Cl)cc(OC3CC3)c2C#N)cc2c(CCl)n[nH]c(=O)c12)C(C)(C)C
InChIInChI=1S/C31H28Cl2F5N7O4/c1-13(31(2,3)4)48-30(47)44(12-22(34)35)27-24-15(20(9-32)42-43-28(24)46)7-19(41-27)17-11-40-45(29(37)38)26(17)23-16(10-39)21(49-14-5-6-14)8-18(33)25(23)36/h7-8,11,13-14,22,29H,5-6,9,12H2,1-4H3,(H,43,46)
InChIKeyRAJADPBFFBRGNC-UHFFFAOYSA-N
XLogP7.83
TPSA139.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.51
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of 3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate (CID 175989796) is 3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for 3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate is CC(OC(=O)N(CC(F)F)c1nc(-c2cnn(C(F)F)c2-c2c(F)c(Cl)cc(OC3CC3)c2C#N)cc2c(CCl)n[nH]c(=O)c12)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is RAJADPBFFBRGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2F5N7O4/c1-13(31(2,3)4)48-30(47)44(12-22(34)35)27-24-15(20(9-32)42-43-28(24)46)7-19(41-27)17-11-40-45(29(37)38)26(17)23-16(10-39)21(49-14-5-6-14)8-18(33)25(23)36/h7-8,11,13-14,22,29H,5-6,9,12H2,1-4H3,(H,43,46).
What are the key properties of 3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate?
3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 728.51 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 175989796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).