3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine

C22H23F2N5O — CID 164858776

IUPAC3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cc3n(n2)CC[C@@]32CCNC2)cnc1N)c1c(F)cccc1F
InChIInChI=1S/C22H23F2N5O/c1-13(20-15(23)3-2-4-16(20)24)30-18-9-14(11-27-21(18)25)17-10-19-22(5-7-26-12-22)6-8-29(19)28-17/h2-4,9-11,13,26H,5-8,12H2,1H3,(H2,25,27)/t13-,22-/m1/s1
InChIKeyKGKQIMWVNRKAHZ-MCMMXHMISA-N
MW411.46 g/mol
LogP3.58
Rot. Bonds4

About 3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine

3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine (PubChem CID 164858776) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine
PubChem CID164858776
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cc3n(n2)CC[C@@]32CCNC2)cnc1N)c1c(F)cccc1F
InChIInChI=1S/C22H23F2N5O/c1-13(20-15(23)3-2-4-16(20)24)30-18-9-14(11-27-21(18)25)17-10-19-22(5-7-26-12-22)6-8-29(19)28-17/h2-4,9-11,13,26H,5-8,12H2,1H3,(H2,25,27)/t13-,22-/m1/s1
InChIKeyKGKQIMWVNRKAHZ-MCMMXHMISA-N
XLogP3.58
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride
CID 164859236
(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
(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
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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164859794
5-[(4R)-1'-[cyclopropyl(1H-1,2,4-triazol-5-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]pyridin-2-amine
CID 164859681
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
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
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
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)pyridin-2-amine
CID 123306636
(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
2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-propan-2-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164859399

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine (CID 164858776) is 3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine is C[C@@H](Oc1cc(-c2cc3n(n2)CC[C@@]32CCNC2)cnc1N)c1c(F)cccc1F.
What is the InChIKey of 3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine?
The InChIKey is KGKQIMWVNRKAHZ-MCMMXHMISA-N. The full InChI is InChI=1S/C22H23F2N5O/c1-13(20-15(23)3-2-4-16(20)24)30-18-9-14(11-27-21(18)25)17-10-19-22(5-7-26-12-22)6-8-29(19)28-17/h2-4,9-11,13,26H,5-8,12H2,1H3,(H2,25,27)/t13-,22-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine?
3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine has a molecular weight of 411.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-difluorophenyl)ethoxy]-5-[(4R)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridin-2-amine is sourced from PubChem (CID 164858776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).