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

C18H21F3N6O — CID 164858927

IUPAC(4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
SMILESCCNC(=O)N1CC[C@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1
InChIInChI=1S/C18H21F3N6O/c1-2-23-16(28)26-5-3-17(10-26)4-6-27-14(17)8-13(25-27)11-7-12(18(19,20)21)15(22)24-9-11/h7-9H,2-6,10H2,1H3,(H2,22,24)(H,23,28)/t17-/m0/s1
InChIKeyDXXOWSBHXYWGGK-KRWDZBQOSA-N
MW394.40 g/mol
LogP2.62
Rot. Bonds2

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

(4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 164858927) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is (4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound Name(4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
PubChem CID164858927
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name(4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
SMILESCCNC(=O)N1CC[C@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1
InChIInChI=1S/C18H21F3N6O/c1-2-23-16(28)26-5-3-17(10-26)4-6-27-14(17)8-13(25-27)11-7-12(18(19,20)21)15(22)24-9-11/h7-9H,2-6,10H2,1H3,(H2,22,24)(H,23,28)/t17-/m0/s1
InChIKeyDXXOWSBHXYWGGK-KRWDZBQOSA-N
XLogP2.62
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-amino-5-methyl-3-pyridinyl)-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164859817
2-amino-5-[(4R)-1'-(ethylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridine-3-carboxylic acid
CID 175779917
(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(1-methylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175780152
2-(5-acetyl-6-amino-3-pyridinyl)-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164859438
(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[2-(2-fluorophenyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175780030
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164859116
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164859835
(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(2-pyrimidin-4-ylpropan-2-yl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175779868
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164858674
[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-(1H-imidazol-2-yl)methanone
CID 164859950
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164858659
(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[2-(2-cyanophenyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175779910

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of (4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (CID 164858927) is (4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for (4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for (4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is CCNC(=O)N1CC[C@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1.
What is the InChIKey of (4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is DXXOWSBHXYWGGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-2-23-16(28)26-5-3-17(10-26)4-6-27-14(17)8-13(25-27)11-7-12(18(19,20)21)15(22)24-9-11/h7-9H,2-6,10H2,1H3,(H2,22,24)(H,23,28)/t17-/m0/s1.
What are the key properties of (4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
(4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 164858927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).