1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid

C24H29F3N6O4 — CID 155861231

IUPAC1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CCc3nc4n(c(=O)c3C2)CCC42CCN(CC3CC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N6O2.C2HF3O2/c1-25-8-4-18(24-25)20(30)27-9-5-17-16(13-27)19(29)28-11-7-22(21(28)23-17)6-10-26(14-22)12-15-2-3-15;3-2(4,5)1(6)7/h4,8,15H,2-3,5-7,9-14H2,1H3;(H,6,7)
InChIKeyHUBOMNVHZIDCHJ-UHFFFAOYSA-N
MW522.53 g/mol
LogP1.57
Rot. Bonds3

About 1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid

1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155861231) has the molecular formula C24H29F3N6O4 and a molecular weight of 522.53 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid
PubChem CID155861231
Molecular FormulaC24H29F3N6O4
Molecular Weight522.53 g/mol
Exact Mass522.22
IUPAC Name1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CCc3nc4n(c(=O)c3C2)CCC42CCN(CC3CC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N6O2.C2HF3O2/c1-25-8-4-18(24-25)20(30)27-9-5-17-16(13-27)19(29)28-11-7-22(21(28)23-17)6-10-26(14-22)12-15-2-3-15;3-2(4,5)1(6)7/h4,8,15H,2-3,5-7,9-14H2,1H3;(H,6,7)
InChIKeyHUBOMNVHZIDCHJ-UHFFFAOYSA-N
XLogP1.57
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid (CID 155861231) is 1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid is Cn1ccc(C(=O)N2CCc3nc4n(c(=O)c3C2)CCC42CCN(CC3CC3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is HUBOMNVHZIDCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2.C2HF3O2/c1-25-8-4-18(24-25)20(30)27-9-5-17-16(13-27)19(29)28-11-7-22(21(28)23-17)6-10-26(14-22)12-15-2-3-15;3-2(4,5)1(6)7/h4,8,15H,2-3,5-7,9-14H2,1H3;(H,6,7).
What are the key properties of 1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid?
1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 522.53 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-11-(1-methylpyrazole-3-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).