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

C56H98F4N8O7 — CID 159361360

About 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

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 (PubChem CID 159361360) has the molecular formula C56H98F4N8O7 and a molecular weight of 1071.44 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159361360
• Molecular Formula: C56H98F4N8O7
• Molecular Weight: 1071.44 g/mol
• Exact Mass: 1070.75
• IUPAC Name: 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
• SMILES: C.CCOCC1(CC)CC=C(c2c(CN(C)CCN(C)C(=O)OC(C)(C)C)nn3c2CC(F)(F)C3)CC1.CCOCC1(CC)CCC(c2c(CN(C)CCN(C)C(=O)OC(C)(C)C)nn3c2CC(F)(F)C3)CC1.CO
• InChI: InChI=1S/C27H46F2N4O3.C27H44F2N4O3.CH4O.CH4/c2*1-8-26(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;1-2;/h20H,8-19H2,1-7H3;10H,8-9,11-19H2,1-7H3;2H,1H3;1H4
• InChIKey: LIOUCVYKMAZAEE-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 139.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.44
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.CCOCC1(CC)CC=C(c2c(CN(C)CCN(C)C(=O)OC(C)(C)C)nn3c2CC(F)(F)C3)CC1.CCOCC1(CC)CCC(c2c(CN(C)CCN(C)C(=O)OC(C)(C)C)nn3c2CC(F)(F)C3)CC1.CO.

What is the InChIKey of 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?

The InChIKey is LIOUCVYKMAZAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46F2N4O3.C27H44F2N4O3.CH4O.CH4/c2*1-8-26(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;1-2;/h20H,8-19H2,1-7H3;10H,8-9,11-19H2,1-7H3;2H,1H3;1H4.

What are the key properties of 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?

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 has a molecular weight of 1071.44 g/mol, XLogP of 11.08, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159361360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).