(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

C25H26F4N6O — CID 175780030

IUPAC(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
SMILESCC(C)(NC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)c1ccccc1F
InChIInChI=1S/C25H26F4N6O/c1-23(2,16-5-3-4-6-18(16)26)32-22(36)34-9-7-24(14-34)8-10-35-20(24)12-19(33-35)15-11-17(25(27,28)29)21(30)31-13-15/h3-6,11-13H,7-10,14H2,1-2H3,(H2,30,31)(H,32,36)/t24-/m1/s1
InChIKeyZMAUZHKMRQDKDK-XMMPIXPASA-N
MW502.52 g/mol
LogP4.68
Rot. Bonds3

About (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

(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 (PubChem CID 175780030) has the molecular formula C25H26F4N6O and a molecular weight of 502.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175780030
Molecular FormulaC25H26F4N6O
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Name(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
SMILESCC(C)(NC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)c1ccccc1F
InChIInChI=1S/C25H26F4N6O/c1-23(2,16-5-3-4-6-18(16)26)32-22(36)34-9-7-24(14-34)8-10-35-20(24)12-19(33-35)15-11-17(25(27,28)29)21(30)31-13-15/h3-6,11-13H,7-10,14H2,1-2H3,(H2,30,31)(H,32,36)/t24-/m1/s1
InChIKeyZMAUZHKMRQDKDK-XMMPIXPASA-N
XLogP4.68
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(NC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)c1ccccc1F.
What is the InChIKey of (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?
The InChIKey is ZMAUZHKMRQDKDK-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26F4N6O/c1-23(2,16-5-3-4-6-18(16)26)32-22(36)34-9-7-24(14-34)8-10-35-20(24)12-19(33-35)15-11-17(25(27,28)29)21(30)31-13-15/h3-6,11-13H,7-10,14H2,1-2H3,(H2,30,31)(H,32,36)/t24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 502.52 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175780030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).