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

C33H44F2N4O5 — CID 176939683

IUPACtert-butyl 4-[[6-(4-amino-6-methoxycarbonyl-3-pyridinyl)-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
SMILESCC.COC(=O)c1cc(N)c(C2CC3(CCN2Cc2c(OC)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cn1
InChIInChI=1S/C31H38F2N4O5.C2H6/c1-18-11-25(40-5)21(19-7-9-37(26(18)19)28(39)42-29(2,3)4)15-36-10-8-30(16-31(32,33)17-30)13-24(36)20-14-35-23(12-22(20)34)27(38)41-6;1-2/h7,9,11-12,14,24H,8,10,13,15-17H2,1-6H3,(H2,34,35);1-2H3
InChIKeyBDFFCHQDUVXKOC-UHFFFAOYSA-N
MW614.73 g/mol
LogP7.28
Rot. Bonds5

About tert-butyl 4-[[6-(4-amino-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-(4-amino-6-methoxycarbonyl-3-pyridinyl)-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (PubChem CID 176939683) has the molecular formula C33H44F2N4O5 and a molecular weight of 614.73 g/mol. Its IUPAC name is tert-butyl 4-[[6-(4-amino-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 Nametert-butyl 4-[[6-(4-amino-6-methoxycarbonyl-3-pyridinyl)-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
PubChem CID176939683
Molecular FormulaC33H44F2N4O5
Molecular Weight614.73 g/mol
Exact Mass614.33
IUPAC Nametert-butyl 4-[[6-(4-amino-6-methoxycarbonyl-3-pyridinyl)-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
SMILESCC.COC(=O)c1cc(N)c(C2CC3(CCN2Cc2c(OC)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cn1
InChIInChI=1S/C31H38F2N4O5.C2H6/c1-18-11-25(40-5)21(19-7-9-37(26(18)19)28(39)42-29(2,3)4)15-36-10-8-30(16-31(32,33)17-30)13-24(36)20-14-35-23(12-22(20)34)27(38)41-6;1-2/h7,9,11-12,14,24H,8,10,13,15-17H2,1-6H3,(H2,34,35);1-2H3
InChIKeyBDFFCHQDUVXKOC-UHFFFAOYSA-N
XLogP7.28
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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
tert-butyl 4-[[(6R)-6-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175928415
tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939834
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate
CID 178046978
tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate
CID 176939615
tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 166762639
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 170632716
5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid
CID 168994201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(4-amino-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-(4-amino-6-methoxycarbonyl-3-pyridinyl)-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (CID 176939683) is tert-butyl 4-[[6-(4-amino-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-(4-amino-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-(4-amino-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)c1cc(N)c(C2CC3(CCN2Cc2c(OC)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cn1.
What is the InChIKey of tert-butyl 4-[[6-(4-amino-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 BDFFCHQDUVXKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N4O5.C2H6/c1-18-11-25(40-5)21(19-7-9-37(26(18)19)28(39)42-29(2,3)4)15-36-10-8-30(16-31(32,33)17-30)13-24(36)20-14-35-23(12-22(20)34)27(38)41-6;1-2/h7,9,11-12,14,24H,8,10,13,15-17H2,1-6H3,(H2,34,35);1-2H3.
What are the key properties of tert-butyl 4-[[6-(4-amino-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-(4-amino-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 614.73 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(4-amino-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 176939683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).