tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride

C53H82F6N8O4 — CID 162724029

IUPACtert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride
SMILESCC.Cc1cc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n2nc(C3CCC(C(C)(F)F)CC3)cc2n1.Cc1nc2cc(C3CCC(C(C)(F)F)CC3)nn2c([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C.F.F
InChIInChI=1S/C26H38F2N4O2.C25H36F2N4O2.C2H6.2FH/c1-16-17(2)29-22-14-21(18-9-11-20(12-10-18)26(6,27)28)30-32(22)23(16)19-8-7-13-31(15-19)24(33)34-25(3,4)5;1-16-13-21(18-7-6-12-30(15-18)23(32)33-24(2,3)4)31-22(28-16)14-20(29-31)17-8-10-19(11-9-17)25(5,26)27;1-2;;/h14,18-20H,7-13,15H2,1-6H3;13-14,17-19H,6-12,15H2,1-5H3;1-2H3;2*1H/t18?,19-,20?;17?,18-,19?;;;/m11.../s1
InChIKeyORUSIQBOJMJUHV-DYODPPGUSA-N
MW1009.28 g/mol
LogP13.80
Rot. Bonds6

About tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride

tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride (PubChem CID 162724029) has the molecular formula C53H82F6N8O4 and a molecular weight of 1009.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride
PubChem CID162724029
Molecular FormulaC53H82F6N8O4
Molecular Weight1009.28 g/mol
Exact Mass1008.64
IUPAC Nametert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride
SMILESCC.Cc1cc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n2nc(C3CCC(C(C)(F)F)CC3)cc2n1.Cc1nc2cc(C3CCC(C(C)(F)F)CC3)nn2c([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C.F.F
InChIInChI=1S/C26H38F2N4O2.C25H36F2N4O2.C2H6.2FH/c1-16-17(2)29-22-14-21(18-9-11-20(12-10-18)26(6,27)28)30-32(22)23(16)19-8-7-13-31(15-19)24(33)34-25(3,4)5;1-16-13-21(18-7-6-12-30(15-18)23(32)33-24(2,3)4)31-22(28-16)14-20(29-31)17-8-10-19(11-9-17)25(5,26)27;1-2;;/h14,18-20H,7-13,15H2,1-6H3;13-14,17-19H,6-12,15H2,1-5H3;1-2H3;2*1H/t18?,19-,20?;17?,18-,19?;;;/m11.../s1
InChIKeyORUSIQBOJMJUHV-DYODPPGUSA-N
XLogP13.80
TPSA119.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.28
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride?
The IUPAC name of tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride (CID 162724029) is tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride.
What is the SMILES notation for tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride?
The canonical SMILES for tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride is CC.Cc1cc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n2nc(C3CCC(C(C)(F)F)CC3)cc2n1.Cc1nc2cc(C3CCC(C(C)(F)F)CC3)nn2c([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C.F.F.
What is the InChIKey of tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride?
The InChIKey is ORUSIQBOJMJUHV-DYODPPGUSA-N. The full InChI is InChI=1S/C26H38F2N4O2.C25H36F2N4O2.C2H6.2FH/c1-16-17(2)29-22-14-21(18-9-11-20(12-10-18)26(6,27)28)30-32(22)23(16)19-8-7-13-31(15-19)24(33)34-25(3,4)5;1-16-13-21(18-7-6-12-30(15-18)23(32)33-24(2,3)4)31-22(28-16)14-20(29-31)17-8-10-19(11-9-17)25(5,26)27;1-2;;/h14,18-20H,7-13,15H2,1-6H3;13-14,17-19H,6-12,15H2,1-5H3;1-2H3;2*1H/t18?,19-,20?;17?,18-,19?;;;/m11.../s1.
What are the key properties of tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride?
tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride has a molecular weight of 1009.28 g/mol, XLogP of 13.80, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride is sourced from PubChem (CID 162724029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).