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

C62H80F4N8O10 — CID 175928415

IUPACtert-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
SMILESCCOC(=O)Cn1cc([C@H]2CC3(CCN2Cc2c(OC)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cn1.CCOC(=O)Cn1cc([C@H]2CC3(CCN2Cc2c(OC)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cn1
InChIInChI=1S/2C31H40F2N4O5/c2*1-7-41-26(38)17-36-15-21(14-34-36)24-13-30(18-31(32,33)19-30)9-11-35(24)16-23-22-8-10-37(28(39)42-29(3,4)5)27(22)20(2)12-25(23)40-6/h2*8,10,12,14-15,24H,7,9,11,13,16-19H2,1-6H3/t2*24-/m11/s1
InChIKeyWDPUXNCHARKVCE-LSIYPGDHSA-N
MW1173.36 g/mol
LogP12.51
Rot. Bonds14

About 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

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 (PubChem CID 175928415) has the molecular formula C62H80F4N8O10 and a molecular weight of 1173.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175928415
Molecular FormulaC62H80F4N8O10
Molecular Weight1173.36 g/mol
Exact Mass1172.59
IUPAC Nametert-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
SMILESCCOC(=O)Cn1cc([C@H]2CC3(CCN2Cc2c(OC)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cn1.CCOC(=O)Cn1cc([C@H]2CC3(CCN2Cc2c(OC)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cn1
InChIInChI=1S/2C31H40F2N4O5/c2*1-7-41-26(38)17-36-15-21(14-34-36)24-13-30(18-31(32,33)19-30)9-11-35(24)16-23-22-8-10-37(28(39)42-29(3,4)5)27(22)20(2)12-25(23)40-6/h2*8,10,12,14-15,24H,7,9,11,13,16-19H2,1-6H3/t2*24-/m11/s1
InChIKeyWDPUXNCHARKVCE-LSIYPGDHSA-N
XLogP12.51
TPSA175.64 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.36
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[[(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-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939834
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
4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 172551332
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
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-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cn1cc([C@H]2CC3(CCN2Cc2c(OC)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cn1.CCOC(=O)Cn1cc([C@H]2CC3(CCN2Cc2c(OC)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cn1.
What is the InChIKey of 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?
The InChIKey is WDPUXNCHARKVCE-LSIYPGDHSA-N. The full InChI is InChI=1S/2C31H40F2N4O5/c2*1-7-41-26(38)17-36-15-21(14-34-36)24-13-30(18-31(32,33)19-30)9-11-35(24)16-23-22-8-10-37(28(39)42-29(3,4)5)27(22)20(2)12-25(23)40-6/h2*8,10,12,14-15,24H,7,9,11,13,16-19H2,1-6H3/t2*24-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 1173.36 g/mol, XLogP of 12.51, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175928415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).