(4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

C26H28F2N6O2 — CID 175779897

IUPAC(4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
SMILESNc1ncc(-c2cc3n(n2)CC[C@@]32CCN(C(=O)NC3(c4ccccc4)CCC3)C2)cc1OC(F)F
InChIInChI=1S/C26H28F2N6O2/c27-23(28)36-20-13-17(15-30-22(20)29)19-14-21-25(10-12-34(21)32-19)9-11-33(16-25)24(35)31-26(7-4-8-26)18-5-2-1-3-6-18/h1-3,5-6,13-15,23H,4,7-12,16H2,(H2,29,30)(H,31,35)/t25-/m1/s1
InChIKeyBNYQLRFAPINNJG-RUZDIDTESA-N
MW494.55 g/mol
LogP4.26
Rot. Bonds5

About (4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

(4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 175779897) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is (4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound Name(4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
PubChem CID175779897
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name(4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
SMILESNc1ncc(-c2cc3n(n2)CC[C@@]32CCN(C(=O)NC3(c4ccccc4)CCC3)C2)cc1OC(F)F
InChIInChI=1S/C26H28F2N6O2/c27-23(28)36-20-13-17(15-30-22(20)29)19-14-21-25(10-12-34(21)32-19)9-11-33(16-25)24(35)31-26(7-4-8-26)18-5-2-1-3-6-18/h1-3,5-6,13-15,23H,4,7-12,16H2,(H2,29,30)(H,31,35)/t25-/m1/s1
InChIKeyBNYQLRFAPINNJG-RUZDIDTESA-N
XLogP4.26
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 90292721
CID 90292721
CID 90292823
CID 90292823
CID 145953091
CID 145953091
CID 145961955
CID 145961955
CID 78318246
CID 78318246
CID 90292673
CID 90292673
CID 90292683
CID 90292683
CID 90292686
CID 90292686
CID 90292695
CID 90292695
CID 90292711
CID 90292711
CID 90292719
CID 90292719
CID 90292757
CID 90292757

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of (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) is (4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for (4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for (4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is Nc1ncc(-c2cc3n(n2)CC[C@@]32CCN(C(=O)NC3(c4ccccc4)CCC3)C2)cc1OC(F)F.
What is the InChIKey of (4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is BNYQLRFAPINNJG-RUZDIDTESA-N. The full InChI is InChI=1S/C26H28F2N6O2/c27-23(28)36-20-13-17(15-30-22(20)29)19-14-21-25(10-12-34(21)32-19)9-11-33(16-25)24(35)31-26(7-4-8-26)18-5-2-1-3-6-18/h1-3,5-6,13-15,23H,4,7-12,16H2,(H2,29,30)(H,31,35)/t25-/m1/s1.
What are the key properties of (4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
(4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 175779897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).