tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate

C37H42ClFN10O6 — CID 171437396

About tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate

tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate (PubChem CID 171437396) has the molecular formula C37H42ClFN10O6 and a molecular weight of 780.28 g/mol. Its IUPAC name is tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate
• PubChem CID: 171437396
• Molecular Formula: C37H42ClFN10O6
• Molecular Weight: 780.28 g/mol
• Exact Mass: 779.31
• IUPAC Name: tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate
• SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(Cl)cc1Nc1cc(CN(Cc2ccc(OC)cc2OC)Cc2nc(NC(=O)OC(C)(C)C)ccc2F)cc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C37H42ClFN10O6/c1-37(2,3)55-36(51)44-31-12-11-25(39)28(43-31)19-49(18-22-9-10-23(52-6)15-29(22)53-7)17-21-13-24(34-41-20-48(5)47-34)33(54-8)27(14-21)42-26-16-30(38)45-46-32(26)35(50)40-4/h9-16,20H,17-19H2,1-8H3,(H,40,50)(H,42,45)(H,43,44,51)/i4D3
• InChIKey: NYGNXMIFVDYVHP-GKOSEXJESA-N
• XLogP: 6.14
• TPSA: 179.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.28
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate (CID 171437396) is tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate is [2H]C([2H])([2H])NC(=O)c1nnc(Cl)cc1Nc1cc(CN(Cc2ccc(OC)cc2OC)Cc2nc(NC(=O)OC(C)(C)C)ccc2F)cc(-c2ncn(C)n2)c1OC.

What is the InChIKey of tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate?

The InChIKey is NYGNXMIFVDYVHP-GKOSEXJESA-N. The full InChI is InChI=1S/C37H42ClFN10O6/c1-37(2,3)55-36(51)44-31-12-11-25(39)28(43-31)19-49(18-22-9-10-23(52-6)15-29(22)53-7)17-21-13-24(34-41-20-48(5)47-34)33(54-8)27(14-21)42-26-16-30(38)45-46-32(26)35(50)40-4/h9-16,20H,17-19H2,1-8H3,(H,40,50)(H,42,45)(H,43,44,51)/i4D3.

What are the key properties of tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate?

tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate has a molecular weight of 780.28 g/mol, XLogP of 6.14, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[[3-[[6-chloro-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5-fluoro-2-pyridinyl]carbamate is sourced from PubChem (CID 171437396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).