[(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid

C20H23F3N6O3 — CID 170429237

IUPAC[(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@H](C(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)N(C)C(=O)O
InChIInChI=1S/C20H23F3N6O3/c1-11(27(2)18(31)32)17(30)28-5-3-19(10-28)4-6-29-15(19)8-14(26-29)12-7-13(20(21,22)23)16(24)25-9-12/h7-9,11H,3-6,10H2,1-2H3,(H2,24,25)(H,31,32)/t11-,19-/m1/s1
InChIKeyFAWSUUTZTOWIPH-NSPYISDASA-N
MW452.44 g/mol
LogP2.42
Rot. Bonds3

About [(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid

[(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 170429237) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is [(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID170429237
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name[(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@H](C(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)N(C)C(=O)O
InChIInChI=1S/C20H23F3N6O3/c1-11(27(2)18(31)32)17(30)28-5-3-19(10-28)4-6-29-15(19)8-14(26-29)12-7-13(20(21,22)23)16(24)25-9-12/h7-9,11H,3-6,10H2,1-2H3,(H2,24,25)(H,31,32)/t11-,19-/m1/s1
InChIKeyFAWSUUTZTOWIPH-NSPYISDASA-N
XLogP2.42
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164858927
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
[(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
1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-2-methyl-2-(6-methyl-3-pyridinyl)propan-1-one
CID 175779857
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164859930
(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
(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-(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
5-[(4S)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 164858729
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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid (CID 170429237) is [(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid is C[C@H](C(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)N(C)C(=O)O.
What is the InChIKey of [(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is FAWSUUTZTOWIPH-NSPYISDASA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-11(27(2)18(31)32)17(30)28-5-3-19(10-28)4-6-29-15(19)8-14(26-29)12-7-13(20(21,22)23)16(24)25-9-12/h7-9,11H,3-6,10H2,1-2H3,(H2,24,25)(H,31,32)/t11-,19-/m1/s1.
What are the key properties of [(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
[(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 452.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 170429237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).