2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide

C20H18F3N5O — CID 175692684

IUPAC2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
SMILESO=C(NCC(F)(F)F)N1CC2(CCn3nc(-c4cnc5ccccc5c4)cc32)C1
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)10-25-18(29)27-11-19(12-27)5-6-28-17(19)8-16(26-28)14-7-13-3-1-2-4-15(13)24-9-14/h1-4,7-9H,5-6,10-12H2,(H,25,29)
InChIKeyINQHMZATKYBKQR-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.33
Rot. Bonds2

About 2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide

2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide (PubChem CID 175692684) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide.

Molecular Properties

Compound Name2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
PubChem CID175692684
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
SMILESO=C(NCC(F)(F)F)N1CC2(CCn3nc(-c4cnc5ccccc5c4)cc32)C1
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)10-25-18(29)27-11-19(12-27)5-6-28-17(19)8-16(26-28)14-7-13-3-1-2-4-15(13)24-9-14/h1-4,7-9H,5-6,10-12H2,(H,25,29)
InChIKeyINQHMZATKYBKQR-UHFFFAOYSA-N
XLogP3.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 175692683
N-ethyl-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxamide
CID 175692158
3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one
CID 175692263
N-ethyl-2-(6-fluoroquinolin-3-yl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 175692242
N-(2-oxopyrrolidin-3-yl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 175692632
1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]
CID 175692209
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
(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-(1H-pyrazolo[3,4-b]pyridin-5-yl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 156726504
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-methyl-3-pyridinyl)-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164859817
2-[6-amino-5-[(1S)-1-(2-chlorophenyl)ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164858675

Frequently Asked Questions

What is the IUPAC name of 2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
The IUPAC name of 2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide (CID 175692684) is 2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide.
What is the SMILES notation for 2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
The canonical SMILES for 2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide is O=C(NCC(F)(F)F)N1CC2(CCn3nc(-c4cnc5ccccc5c4)cc32)C1.
What is the InChIKey of 2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
The InChIKey is INQHMZATKYBKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c21-20(22,23)10-25-18(29)27-11-19(12-27)5-6-28-17(19)8-16(26-28)14-7-13-3-1-2-4-15(13)24-9-14/h1-4,7-9H,5-6,10-12H2,(H,25,29).
What are the key properties of 2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide is sourced from PubChem (CID 175692684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).