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

C24H27ClN6O2 — CID 164858675

IUPAC2-[6-amino-5-[(1S)-1-(2-chlorophenyl)ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
SMILESCCNC(=O)N1CC2(CCn3nc(-c4cnc(N)c(O[C@@H](C)c5ccccc5Cl)c4)cc32)C1
InChIInChI=1S/C24H27ClN6O2/c1-3-27-23(32)30-13-24(14-30)8-9-31-21(24)11-19(29-31)16-10-20(22(26)28-12-16)33-15(2)17-6-4-5-7-18(17)25/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3,(H2,26,28)(H,27,32)/t15-/m0/s1
InChIKeyWWHWALHQAQUEEH-HNNXBMFYSA-N
MW466.97 g/mol
LogP4.01
Rot. Bonds5

About 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

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 (PubChem CID 164858675) has the molecular formula C24H27ClN6O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[6-amino-5-[(1S)-1-(2-chlorophenyl)ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
PubChem CID164858675
Molecular FormulaC24H27ClN6O2
Molecular Weight466.97 g/mol
Exact Mass466.19
IUPAC Name2-[6-amino-5-[(1S)-1-(2-chlorophenyl)ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
SMILESCCNC(=O)N1CC2(CCn3nc(-c4cnc(N)c(O[C@@H](C)c5ccccc5Cl)c4)cc32)C1
InChIInChI=1S/C24H27ClN6O2/c1-3-27-23(32)30-13-24(14-30)8-9-31-21(24)11-19(29-31)16-10-20(22(26)28-12-16)33-15(2)17-6-4-5-7-18(17)25/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3,(H2,26,28)(H,27,32)/t15-/m0/s1
InChIKeyWWHWALHQAQUEEH-HNNXBMFYSA-N
XLogP4.01
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)N1CC2(CCn3nc(-c4cnc(N)c(O[C@@H](C)c5ccccc5Cl)c4)cc32)C1.
What is the InChIKey of 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?
The InChIKey is WWHWALHQAQUEEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c1-3-27-23(32)30-13-24(14-30)8-9-31-21(24)11-19(29-31)16-10-20(22(26)28-12-16)33-15(2)17-6-4-5-7-18(17)25/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3,(H2,26,28)(H,27,32)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.97 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164858675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).