tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate

C42H51F3N4O5 — CID 170757263

IUPACtert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate
SMILESCC(C)(C)OC(=O)c1c(COCC2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)cccc1C1CCC(F)(F)CC1
InChIInChI=1S/C42H51F3N4O5/c1-39(2,3)54-38(52)35-29(7-6-8-33(35)28-13-15-42(44,45)16-14-28)22-53-23-31-21-47(24-41(31)25-48(26-41)37(51)34-17-40(34,4)5)36(50)30-18-46-49(20-30)19-27-9-11-32(43)12-10-27/h6-12,18,20,28,31,34H,13-17,19,21-26H2,1-5H3/t31?,34-/m1/s1
InChIKeyAJGKRSYMEMZROO-MGCITJBXSA-N
MW748.89 g/mol
LogP7.48
Rot. Bonds10

About tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate

tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate (PubChem CID 170757263) has the molecular formula C42H51F3N4O5 and a molecular weight of 748.89 g/mol. Its IUPAC name is tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate
PubChem CID170757263
Molecular FormulaC42H51F3N4O5
Molecular Weight748.89 g/mol
Exact Mass748.38
IUPAC Nametert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate
SMILESCC(C)(C)OC(=O)c1c(COCC2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)cccc1C1CCC(F)(F)CC1
InChIInChI=1S/C42H51F3N4O5/c1-39(2,3)54-38(52)35-29(7-6-8-33(35)28-13-15-42(44,45)16-14-28)22-53-23-31-21-47(24-41(31)25-48(26-41)37(51)34-17-40(34,4)5)36(50)30-18-46-49(20-30)19-27-9-11-32(43)12-10-27/h6-12,18,20,28,31,34H,13-17,19,21-26H2,1-5H3/t31?,34-/m1/s1
InChIKeyAJGKRSYMEMZROO-MGCITJBXSA-N
XLogP7.48
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate with MolForge

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Related Compounds

tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate
CID 174314626
2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid
CID 170757141
tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate
CID 175990579
2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid
CID 170757509
[[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium
CID 174318364
2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid
CID 170757463
2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid
CID 174319004
2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
CID 174313981
tert-butyl 2-[[4-[5-[(3-bromo-2-fluorophenyl)methoxymethyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoate
CID 175990564
2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid
CID 170757181
2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid
CID 174314432
[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170757873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate?
The IUPAC name of tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate (CID 170757263) is tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate.
What is the SMILES notation for tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate?
The canonical SMILES for tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate is CC(C)(C)OC(=O)c1c(COCC2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)cccc1C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate?
The InChIKey is AJGKRSYMEMZROO-MGCITJBXSA-N. The full InChI is InChI=1S/C42H51F3N4O5/c1-39(2,3)54-38(52)35-29(7-6-8-33(35)28-13-15-42(44,45)16-14-28)22-53-23-31-21-47(24-41(31)25-48(26-41)37(51)34-17-40(34,4)5)36(50)30-18-46-49(20-30)19-27-9-11-32(43)12-10-27/h6-12,18,20,28,31,34H,13-17,19,21-26H2,1-5H3/t31?,34-/m1/s1.
What are the key properties of tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate?
tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate has a molecular weight of 748.89 g/mol, XLogP of 7.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate is sourced from PubChem (CID 170757263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).