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

C22H21ClN8O — CID 164858887

IUPAC2-(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
SMILESC[C@H](NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1)c1ccncc1Cl
InChIInChI=1S/C22H21ClN8O/c1-13(16-2-4-26-10-17(16)23)28-21(32)30-11-22(12-30)3-5-31-19(22)7-18(29-31)15-6-14(8-24)20(25)27-9-15/h2,4,6-7,9-10,13H,3,5,11-12H2,1H3,(H2,25,27)(H,28,32)/t13-/m0/s1
InChIKeyCROZBECKOGKDCK-ZDUSSCGKSA-N
MW448.92 g/mol
LogP2.88
Rot. Bonds3

About 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

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 (PubChem CID 164858887) has the molecular formula C22H21ClN8O and a molecular weight of 448.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID164858887
Molecular FormulaC22H21ClN8O
Molecular Weight448.92 g/mol
Exact Mass448.15
IUPAC Name2-(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
SMILESC[C@H](NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1)c1ccncc1Cl
InChIInChI=1S/C22H21ClN8O/c1-13(16-2-4-26-10-17(16)23)28-21(32)30-11-22(12-30)3-5-31-19(22)7-18(29-31)15-6-14(8-24)20(25)27-9-15/h2,4,6-7,9-10,13H,3,5,11-12H2,1H3,(H2,25,27)(H,28,32)/t13-/m0/s1
InChIKeyCROZBECKOGKDCK-ZDUSSCGKSA-N
XLogP2.88
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.92
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1)c1ccncc1Cl.
What is the InChIKey of 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?
The InChIKey is CROZBECKOGKDCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21ClN8O/c1-13(16-2-4-26-10-17(16)23)28-21(32)30-11-22(12-30)3-5-31-19(22)7-18(29-31)15-6-14(8-24)20(25)27-9-15/h2,4,6-7,9-10,13H,3,5,11-12H2,1H3,(H2,25,27)(H,28,32)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.92 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164858887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).