tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate

C36H46ClFN4O4 — CID 140936881

About tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate

tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 140936881) has the molecular formula C36H46ClFN4O4 and a molecular weight of 653.24 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 140936881
• Molecular Formula: C36H46ClFN4O4
• Molecular Weight: 653.24 g/mol
• Exact Mass: 652.32
• IUPAC Name: tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
• SMILES: CN(C)[C@@H]1CCN(C(=O)C2CCc3c(C4=CCC(C(=O)OC(C)(C)C)CC4)nn(C(=O)c4c(Cl)cccc4C4(F)CCC4)c3C2)C1
• InChI: InChI=1S/C36H46ClFN4O4/c1-35(2,3)46-34(45)23-12-10-22(11-13-23)31-26-15-14-24(32(43)41-19-16-25(21-41)40(4)5)20-29(26)42(39-31)33(44)30-27(8-6-9-28(30)37)36(38)17-7-18-36/h6,8-10,23-25H,7,11-21H2,1-5H3/t23?,24?,25-/m1/s1
• InChIKey: JNHOKEBLLIERKB-DDJHWDJXSA-N
• XLogP: 6.37
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.24
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate (CID 140936881) is tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate is CN(C)[C@@H]1CCN(C(=O)C2CCc3c(C4=CCC(C(=O)OC(C)(C)C)CC4)nn(C(=O)c4c(Cl)cccc4C4(F)CCC4)c3C2)C1.

What is the InChIKey of tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

The InChIKey is JNHOKEBLLIERKB-DDJHWDJXSA-N. The full InChI is InChI=1S/C36H46ClFN4O4/c1-35(2,3)46-34(45)23-12-10-22(11-13-23)31-26-15-14-24(32(43)41-19-16-25(21-41)40(4)5)20-29(26)42(39-31)33(44)30-27(8-6-9-28(30)37)36(38)17-7-18-36/h6,8-10,23-25H,7,11-21H2,1-5H3/t23?,24?,25-/m1/s1.

What are the key properties of tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 653.24 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 140936881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).