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

C23H21N9O — CID 164859567

IUPAC2-(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
SMILESC[C@@H](NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1)c1cc(C#N)ccn1
InChIInChI=1S/C23H21N9O/c1-14(18-6-15(9-24)2-4-27-18)29-22(33)31-12-23(13-31)3-5-32-20(23)8-19(30-32)17-7-16(10-25)21(26)28-11-17/h2,4,6-8,11,14H,3,5,12-13H2,1H3,(H2,26,28)(H,29,33)/t14-/m1/s1
InChIKeyZCVDAWMCXTVNIW-CQSZACIVSA-N
MW439.48 g/mol
LogP2.09
Rot. Bonds3

About 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

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 (PubChem CID 164859567) 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-[(1R)-1-(4-cyano-2-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-[(1R)-1-(4-cyano-2-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
PubChem CID164859567
Molecular FormulaC23H21N9O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name2-(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
SMILESC[C@@H](NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1)c1cc(C#N)ccn1
InChIInChI=1S/C23H21N9O/c1-14(18-6-15(9-24)2-4-27-18)29-22(33)31-12-23(13-31)3-5-32-20(23)8-19(30-32)17-7-16(10-25)21(26)28-11-17/h2,4,6-8,11,14H,3,5,12-13H2,1H3,(H2,26,28)(H,29,33)/t14-/m1/s1
InChIKeyZCVDAWMCXTVNIW-CQSZACIVSA-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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1)c1cc(C#N)ccn1.
What is the InChIKey of 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?
The InChIKey is ZCVDAWMCXTVNIW-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21N9O/c1-14(18-6-15(9-24)2-4-27-18)29-22(33)31-12-23(13-31)3-5-32-20(23)8-19(30-32)17-7-16(10-25)21(26)28-11-17/h2,4,6-8,11,14H,3,5,12-13H2,1H3,(H2,26,28)(H,29,33)/t14-/m1/s1.
What are the key properties of 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?
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 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-[(1R)-1-(4-cyano-2-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide is sourced from PubChem (CID 164859567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).