2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

C19H21F3N6O2 — CID 164859101

IUPAC2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
SMILESCCNC(=O)N1CCC2(CCn3nc(-c4cnc(N)c(C(=O)C(F)(F)F)c4)cc32)C1
InChIInChI=1S/C19H21F3N6O2/c1-2-24-17(30)27-5-3-18(10-27)4-6-28-14(18)8-13(26-28)11-7-12(16(23)25-9-11)15(29)19(20,21)22/h7-9H,2-6,10H2,1H3,(H2,23,25)(H,24,30)
InChIKeyFROPBVBSZGNIJR-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.35
Rot. Bonds3

About 2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 164859101) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound Name2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
PubChem CID164859101
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
SMILESCCNC(=O)N1CCC2(CCn3nc(-c4cnc(N)c(C(=O)C(F)(F)F)c4)cc32)C1
InChIInChI=1S/C19H21F3N6O2/c1-2-24-17(30)27-5-3-18(10-27)4-6-28-14(18)8-13(26-28)11-7-12(16(23)25-9-11)15(29)19(20,21)22/h7-9H,2-6,10H2,1H3,(H2,23,25)(H,24,30)
InChIKeyFROPBVBSZGNIJR-UHFFFAOYSA-N
XLogP2.35
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of 2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (CID 164859101) is 2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for 2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for 2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is CCNC(=O)N1CCC2(CCn3nc(-c4cnc(N)c(C(=O)C(F)(F)F)c4)cc32)C1.
What is the InChIKey of 2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is FROPBVBSZGNIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-2-24-17(30)27-5-3-18(10-27)4-6-28-14(18)8-13(26-28)11-7-12(16(23)25-9-11)15(29)19(20,21)22/h7-9H,2-6,10H2,1H3,(H2,23,25)(H,24,30).
What are the key properties of 2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(2,2,2-trifluoroacetyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 164859101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).