tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C27H30F4N6O2 — CID 58230698

About tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 58230698) has the molecular formula C27H30F4N6O2 and a molecular weight of 546.57 g/mol. Its IUPAC name is tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 58230698
• Molecular Formula: C27H30F4N6O2
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.24
• IUPAC Name: tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCc2ccc(C(F)(F)CNc3cccc(NCC(F)(F)c4ccccn4)n3)nc21
• InChI: InChI=1S/C27H30F4N6O2/c1-25(2,3)39-24(38)37-15-7-8-18-12-13-20(35-23(18)37)27(30,31)17-34-22-11-6-10-21(36-22)33-16-26(28,29)19-9-4-5-14-32-19/h4-6,9-14H,7-8,15-17H2,1-3H3,(H2,33,34,36)
• InChIKey: NNCBZAHLEPMIGY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 58230698) is tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(C(F)(F)CNc3cccc(NCC(F)(F)c4ccccn4)n3)nc21.

What is the InChIKey of tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The InChIKey is NNCBZAHLEPMIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N6O2/c1-25(2,3)39-24(38)37-15-7-8-18-12-13-20(35-23(18)37)27(30,31)17-34-22-11-6-10-21(36-22)33-16-26(28,29)19-9-4-5-14-32-19/h4-6,9-14H,7-8,15-17H2,1-3H3,(H2,33,34,36).

What are the key properties of tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 546.57 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]-1,1-difluoroethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 58230698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).