tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C29H29F2N5O6S — CID 170650096

About tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 170650096) has the molecular formula C29H29F2N5O6S and a molecular weight of 613.64 g/mol. Its IUPAC name is tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 170650096
• Molecular Formula: C29H29F2N5O6S
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.18
• IUPAC Name: tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: COc1cc(C#N)ccc1Oc1nnc(C2CC2(F)F)c(C)c1C(=O)Nc1cccc([S@](C)(=O)=NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C29H29F2N5O6S/c1-16-23(25(37)33-18-8-7-9-19(13-18)43(6,39)36-27(38)42-28(2,3)4)26(35-34-24(16)20-14-29(20,30)31)41-21-11-10-17(15-32)12-22(21)40-5/h7-13,20H,14H2,1-6H3,(H,33,37)/t20?,43-/m0/s1
• InChIKey: YGFQWMXGIRJBQU-ODVKBOLUSA-N
• XLogP: 6.22
• TPSA: 152.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 170650096) is tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is COc1cc(C#N)ccc1Oc1nnc(C2CC2(F)F)c(C)c1C(=O)Nc1cccc([S@](C)(=O)=NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is YGFQWMXGIRJBQU-ODVKBOLUSA-N. The full InChI is InChI=1S/C29H29F2N5O6S/c1-16-23(25(37)33-18-8-7-9-19(13-18)43(6,39)36-27(38)42-28(2,3)4)26(35-34-24(16)20-14-29(20,30)31)41-21-11-10-17(15-32)12-22(21)40-5/h7-13,20H,14H2,1-6H3,(H,33,37)/t20?,43-/m0/s1.

What are the key properties of tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 613.64 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[[3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 170650096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).