tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate

C27H46F2N4O3 — CID 139456979

IUPACtert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCCOCC1(CC)CCC(c2c(CN(C)CCN(C)C(=O)OC(C)(C)C)nn3c2CC(F)(F)C3)CC1
InChIInChI=1S/C27H46F2N4O3/c1-8-26(19-35-9-2)12-10-20(11-13-26)23-21(30-33-18-27(28,29)16-22(23)33)17-31(6)14-15-32(7)24(34)36-25(3,4)5/h20H,8-19H2,1-7H3
InChIKeyJBRRRZGKXRYLSK-UHFFFAOYSA-N
MW512.69 g/mol
LogP5.46
Rot. Bonds10

About tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 139456979) has the molecular formula C27H46F2N4O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID139456979
Molecular FormulaC27H46F2N4O3
Molecular Weight512.69 g/mol
Exact Mass512.35
IUPAC Nametert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCCOCC1(CC)CCC(c2c(CN(C)CCN(C)C(=O)OC(C)(C)C)nn3c2CC(F)(F)C3)CC1
InChIInChI=1S/C27H46F2N4O3/c1-8-26(19-35-9-2)12-10-20(11-13-26)23-21(30-33-18-27(28,29)16-22(23)33)17-31(6)14-15-32(7)24(34)36-25(3,4)5/h20H,8-19H2,1-7H3
InChIKeyJBRRRZGKXRYLSK-UHFFFAOYSA-N
XLogP5.46
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexen-1-yl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate;methane;methanol
CID 159361360
N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 139456625
N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 161224755
[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone
CID 165120947
N'-[[3-[4,4-bis(methoxymethyl)cyclohexyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 165120886
tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate
CID 137198208
tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-methylcarbamate
CID 146498260
tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 145047885
tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate
CID 170757331
[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(1-methylcyclobutyl)methanone
CID 165120917
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one
CID 165120908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 139456979) is tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CCOCC1(CC)CCC(c2c(CN(C)CCN(C)C(=O)OC(C)(C)C)nn3c2CC(F)(F)C3)CC1.
What is the InChIKey of tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is JBRRRZGKXRYLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46F2N4O3/c1-8-26(19-35-9-2)12-10-20(11-13-26)23-21(30-33-18-27(28,29)16-22(23)33)17-31(6)14-15-32(7)24(34)36-25(3,4)5/h20H,8-19H2,1-7H3.
What are the key properties of tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 512.69 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 139456979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).