(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

C23H25F3N8O — CID 175779868

IUPAC(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
SMILESCC(C)(NC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)c1ccncn1
InChIInChI=1S/C23H25F3N8O/c1-21(2,17-3-6-28-13-30-17)31-20(35)33-7-4-22(12-33)5-8-34-18(22)10-16(32-34)14-9-15(23(24,25)26)19(27)29-11-14/h3,6,9-11,13H,4-5,7-8,12H2,1-2H3,(H2,27,29)(H,31,35)/t22-/m1/s1
InChIKeyTXEHOZQSQSGHHL-JOCHJYFZSA-N
MW486.50 g/mol
LogP3.33
Rot. Bonds3

About (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

(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 (PubChem CID 175779868) has the molecular formula C23H25F3N8O and a molecular weight of 486.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175779868
Molecular FormulaC23H25F3N8O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name(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
SMILESCC(C)(NC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)c1ccncn1
InChIInChI=1S/C23H25F3N8O/c1-21(2,17-3-6-28-13-30-17)31-20(35)33-7-4-22(12-33)5-8-34-18(22)10-16(32-34)14-9-15(23(24,25)26)19(27)29-11-14/h3,6,9-11,13H,4-5,7-8,12H2,1-2H3,(H2,27,29)(H,31,35)/t22-/m1/s1
InChIKeyTXEHOZQSQSGHHL-JOCHJYFZSA-N
XLogP3.33
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(NC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)c1ccncn1.
What is the InChIKey of (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?
The InChIKey is TXEHOZQSQSGHHL-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25F3N8O/c1-21(2,17-3-6-28-13-30-17)31-20(35)33-7-4-22(12-33)5-8-34-18(22)10-16(32-34)14-9-15(23(24,25)26)19(27)29-11-14/h3,6,9-11,13H,4-5,7-8,12H2,1-2H3,(H2,27,29)(H,31,35)/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.50 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175779868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).