tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate

C27H33N5O3 — CID 164859219

IUPACtert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
SMILESC[C@H](Oc1cc(-c2cc3n(n2)CCC32CCN(C(=O)OC(C)(C)C)C2)cnc1N)c1ccccc1
InChIInChI=1S/C27H33N5O3/c1-18(19-8-6-5-7-9-19)34-22-14-20(16-29-24(22)28)21-15-23-27(11-13-32(23)30-21)10-12-31(17-27)25(33)35-26(2,3)4/h5-9,14-16,18H,10-13,17H2,1-4H3,(H2,28,29)/t18-,27?/m0/s1
InChIKeyCWBGLANODPAUCB-HSYKDVHTSA-N
MW475.59 g/mol
LogP4.95
Rot. Bonds4

About tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate

tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate (PubChem CID 164859219) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
PubChem CID164859219
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Nametert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
SMILESC[C@H](Oc1cc(-c2cc3n(n2)CCC32CCN(C(=O)OC(C)(C)C)C2)cnc1N)c1ccccc1
InChIInChI=1S/C27H33N5O3/c1-18(19-8-6-5-7-9-19)34-22-14-20(16-29-24(22)28)21-15-23-27(11-13-32(23)30-21)10-12-31(17-27)25(33)35-26(2,3)4/h5-9,14-16,18H,10-13,17H2,1-4H3,(H2,28,29)/t18-,27?/m0/s1
InChIKeyCWBGLANODPAUCB-HSYKDVHTSA-N
XLogP4.95
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-2-[6-amino-5-[(1R)-1-pyridin-2-ylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
CID 175780143
tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
CID 164860029
tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
CID 175780067
tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
CID 164858698
(4R)-2-[6-amino-5-[1-(2-fluorophenyl)ethoxy]-3-pyridinyl]-N-propan-2-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 170429394
2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 170429131
(4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164859226
tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
CID 164859433
2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-(1-pyridin-2-ylethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 170429531
(4R)-2-[6-amino-5-[1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-pyridinyl]-N-propan-2-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 170429426
(4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175779897
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate (CID 164859219) is tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate is C[C@H](Oc1cc(-c2cc3n(n2)CCC32CCN(C(=O)OC(C)(C)C)C2)cnc1N)c1ccccc1.
What is the InChIKey of tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is CWBGLANODPAUCB-HSYKDVHTSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-18(19-8-6-5-7-9-19)34-22-14-20(16-29-24(22)28)21-15-23-27(11-13-32(23)30-21)10-12-31(17-27)25(33)35-26(2,3)4/h5-9,14-16,18H,10-13,17H2,1-4H3,(H2,28,29)/t18-,27?/m0/s1.
What are the key properties of tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?
tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 164859219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).