(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

C25H29F2N7O2 — CID 170429426

IUPAC(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
SMILESCC(C)NC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(OC(C)c5c(F)cncc5F)c4)cc32)C1
InChIInChI=1S/C25H29F2N7O2/c1-14(2)31-24(35)33-6-4-25(13-33)5-7-34-21(25)9-19(32-34)16-8-20(23(28)30-10-16)36-15(3)22-17(26)11-29-12-18(22)27/h8-12,14-15H,4-7,13H2,1-3H3,(H2,28,30)(H,31,35)/t15?,25-/m1/s1
InChIKeyLHAZJXBZTQZZNI-FFMAFDDDSA-N
MW497.55 g/mol
LogP3.81
Rot. Bonds5

About (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

(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 (PubChem CID 170429426) has the molecular formula C25H29F2N7O2 and a molecular weight of 497.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170429426
Molecular FormulaC25H29F2N7O2
Molecular Weight497.55 g/mol
Exact Mass497.24
IUPAC Name(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
SMILESCC(C)NC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(OC(C)c5c(F)cncc5F)c4)cc32)C1
InChIInChI=1S/C25H29F2N7O2/c1-14(2)31-24(35)33-6-4-25(13-33)5-7-34-21(25)9-19(32-34)16-8-20(23(28)30-10-16)36-15(3)22-17(26)11-29-12-18(22)27/h8-12,14-15H,4-7,13H2,1-3H3,(H2,28,30)(H,31,35)/t15?,25-/m1/s1
InChIKeyLHAZJXBZTQZZNI-FFMAFDDDSA-N
XLogP3.81
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[(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
(4R)-2-[6-amino-5-[1-(1,3-thiazol-2-yl)ethoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 170429372
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
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
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
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-(difluoromethoxy)-3-pyridinyl]-N-(1-phenylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175779897
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
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
(4R)-2-[6-amino-5-[(3-fluorophenyl)methoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175779893
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)NC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(OC(C)c5c(F)cncc5F)c4)cc32)C1.
What is the InChIKey of (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?
The InChIKey is LHAZJXBZTQZZNI-FFMAFDDDSA-N. The full InChI is InChI=1S/C25H29F2N7O2/c1-14(2)31-24(35)33-6-4-25(13-33)5-7-34-21(25)9-19(32-34)16-8-20(23(28)30-10-16)36-15(3)22-17(26)11-29-12-18(22)27/h8-12,14-15H,4-7,13H2,1-3H3,(H2,28,30)(H,31,35)/t15?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.55 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170429426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).