tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride

C64H74Cl2F12N10O6 — CID 158155417

About tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride

tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride (PubChem CID 158155417) has the molecular formula C64H74Cl2F12N10O6 and a molecular weight of 1378.24 g/mol. Its IUPAC name is tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride
• PubChem CID: 158155417
• Molecular Formula: C64H74Cl2F12N10O6
• Molecular Weight: 1378.24 g/mol
• Exact Mass: 1376.50
• IUPAC Name: tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCc2[nH]ncc2C1.Cl.Cl.Fc1ccc(C(F)(F)F)c(C2CCNCC2)c1.O=C(c1n[nH]c2c1CCCC2)N1CCC(c2cc(F)ccc2C(F)(F)F)CC1.O=C(c1n[nH]c2c1CCCC2)N1CCC(c2cc(F)ccc2C(F)(F)F)CC1.O=C=O
• InChI: InChI=1S/2C20H21F4N3O.C12H13F4N.C11H17N3O2.CO2.2ClH/c2*21-13-5-6-16(20(22,23)24)15(11-13)12-7-9-27(10-8-12)19(28)18-14-3-1-2-4-17(14)25-26-18;13-9-1-2-11(12(14,15)16)10(7-9)8-3-5-17-6-4-8;1-11(2,3)16-10(15)14-5-4-9-8(7-14)6-12-13-9;2-1-3;;/h2*5-6,11-12H,1-4,7-10H2,(H,25,26);1-2,7-8,17H,3-6H2;6H,4-5,7H2,1-3H3,(H,12,13);;2*1H
• InChIKey: GSSPOMBVJBYYLD-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 202.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1378.24
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride?

The IUPAC name of tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride (CID 158155417) is tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride.

What is the SMILES notation for tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride?

The canonical SMILES for tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride is CC(C)(C)OC(=O)N1CCc2[nH]ncc2C1.Cl.Cl.Fc1ccc(C(F)(F)F)c(C2CCNCC2)c1.O=C(c1n[nH]c2c1CCCC2)N1CCC(c2cc(F)ccc2C(F)(F)F)CC1.O=C(c1n[nH]c2c1CCCC2)N1CCC(c2cc(F)ccc2C(F)(F)F)CC1.O=C=O.

What is the InChIKey of tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride?

The InChIKey is GSSPOMBVJBYYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21F4N3O.C12H13F4N.C11H17N3O2.CO2.2ClH/c2*21-13-5-6-16(20(22,23)24)15(11-13)12-7-9-27(10-8-12)19(28)18-14-3-1-2-4-17(14)25-26-18;13-9-1-2-11(12(14,15)16)10(7-9)8-3-5-17-6-4-8;1-11(2,3)16-10(15)14-5-4-9-8(7-14)6-12-13-9;2-1-3;;/h2*5-6,11-12H,1-4,7-10H2,(H,25,26);1-2,7-8,17H,3-6H2;6H,4-5,7H2,1-3H3,(H,12,13);;2*1H.

What are the key properties of tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride?

tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride has a molecular weight of 1378.24 g/mol, XLogP of 14.21, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;carbon dioxide;4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine;bis([4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone);dihydrochloride is sourced from PubChem (CID 158155417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).