tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane

C36H49F2N5O6 — CID 176939635

About tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane

tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (PubChem CID 176939635) has the molecular formula C36H49F2N5O6 and a molecular weight of 685.81 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
• PubChem CID: 176939635
• Molecular Formula: C36H49F2N5O6
• Molecular Weight: 685.81 g/mol
• Exact Mass: 685.37
• IUPAC Name: tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
• SMILES: CC.COC(=O)c1ccc(C2CC3(CCN2Cc2c(OC)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)c(N(C)CC(N)=O)n1
• InChI: InChI=1S/C34H43F2N5O6.C2H6/c1-20-14-26(45-6)23(21-10-12-41(28(20)21)31(44)47-32(2,3)4)16-40-13-11-33(18-34(35,36)19-33)15-25(40)22-8-9-24(30(43)46-7)38-29(22)39(5)17-27(37)42;1-2/h8-10,12,14,25H,11,13,15-19H2,1-7H3,(H2,37,42);1-2H3
• InChIKey: YOHDMCOWSHSBTG-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 129.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.81
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (CID 176939635) is tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane is CC.COC(=O)c1ccc(C2CC3(CCN2Cc2c(OC)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)c(N(C)CC(N)=O)n1.

What is the InChIKey of tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

The InChIKey is YOHDMCOWSHSBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2N5O6.C2H6/c1-20-14-26(45-6)23(21-10-12-41(28(20)21)31(44)47-32(2,3)4)16-40-13-11-33(18-34(35,36)19-33)15-25(40)22-8-9-24(30(43)46-7)38-29(22)39(5)17-27(37)42;1-2/h8-10,12,14,25H,11,13,15-19H2,1-7H3,(H2,37,42);1-2H3.

What are the key properties of tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane has a molecular weight of 685.81 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane is sourced from PubChem (CID 176939635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).