2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide

C23H21N9O — CID 170429553

IUPAC2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
SMILESCC(NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1)c1ccnc(C#N)c1
InChIInChI=1S/C23H21N9O/c1-14(15-2-4-27-18(7-15)10-25)29-22(33)31-12-23(13-31)3-5-32-20(23)8-19(30-32)17-6-16(9-24)21(26)28-11-17/h2,4,6-8,11,14H,3,5,12-13H2,1H3,(H2,26,28)(H,29,33)
InChIKeyCRDCYZNSHCFTOP-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.09
Rot. Bonds3

About 2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide

2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide (PubChem CID 170429553) has the molecular formula C23H21N9O and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide.

Molecular Properties

Compound Name2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
PubChem CID170429553
Molecular FormulaC23H21N9O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
SMILESCC(NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1)c1ccnc(C#N)c1
InChIInChI=1S/C23H21N9O/c1-14(15-2-4-27-18(7-15)10-25)29-22(33)31-12-23(13-31)3-5-32-20(23)8-19(30-32)17-6-16(9-24)21(26)28-11-17/h2,4,6-8,11,14H,3,5,12-13H2,1H3,(H2,26,28)(H,29,33)
InChIKeyCRDCYZNSHCFTOP-UHFFFAOYSA-N
XLogP2.09
TPSA149.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(6-amino-5-cyano-3-pyridinyl)-N-[(1R)-1-(4-cyano-2-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164859567
2-(6-amino-5-cyano-3-pyridinyl)-N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164858887
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-cyano-3-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164858725
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164859930
2-(6-amino-5-cyano-3-pyridinyl)-N-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164859354
(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[2-(2-cyanophenyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175779910
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-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 164859853
2-amino-5-[(4R)-1'-[(R)-cyclopropyl(1H-imidazol-2-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridine-3-carbonitrile
CID 170428762
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-(2-cyanophenyl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 164858977
2-(6-amino-5-methyl-3-pyridinyl)-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164859817

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
The IUPAC name of 2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide (CID 170429553) is 2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide.
What is the SMILES notation for 2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
The canonical SMILES for 2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide is CC(NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1)c1ccnc(C#N)c1.
What is the InChIKey of 2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
The InChIKey is CRDCYZNSHCFTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O/c1-14(15-2-4-27-18(7-15)10-25)29-22(33)31-12-23(13-31)3-5-32-20(23)8-19(30-32)17-6-16(9-24)21(26)28-11-17/h2,4,6-8,11,14H,3,5,12-13H2,1H3,(H2,26,28)(H,29,33).
What are the key properties of 2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide is sourced from PubChem (CID 170429553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).