(4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine

C21H20ClN9O2S — CID 171059189

About (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine

(4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine (PubChem CID 171059189) has the molecular formula C21H20ClN9O2S and a molecular weight of 497.97 g/mol. Its IUPAC name is (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine.

Molecular Properties

• Compound Name: (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
• PubChem CID: 171059189
• Molecular Formula: C21H20ClN9O2S
• Molecular Weight: 497.97 g/mol
• Exact Mass: 497.11
• IUPAC Name: (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
• SMILES: N[C@@H]1c2ccnn2CC12CCN(c1cnc(Sc3ccn4c([N+](=O)[O-])cnc4c3Cl)cn1)CC2
• InChI: InChI=1S/C21H20ClN9O2S/c22-18-14(2-6-29-17(31(32)33)11-26-20(18)29)34-16-10-24-15(9-25-16)28-7-3-21(4-8-28)12-30-13(19(21)23)1-5-27-30/h1-2,5-6,9-11,19H,3-4,7-8,12,23H2/t19-/m1/s1
• InChIKey: WNHCMLOSGUKSBF-LJQANCHMSA-N
• XLogP: 3.33
• TPSA: 133.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.97
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?

The IUPAC name of (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine (CID 171059189) is (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine.

What is the SMILES notation for (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?

The canonical SMILES for (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine is N[C@@H]1c2ccnn2CC12CCN(c1cnc(Sc3ccn4c([N+](=O)[O-])cnc4c3Cl)cn1)CC2.

What is the InChIKey of (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?

The InChIKey is WNHCMLOSGUKSBF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20ClN9O2S/c22-18-14(2-6-29-17(31(32)33)11-26-20(18)29)34-16-10-24-15(9-25-16)28-7-3-21(4-8-28)12-30-13(19(21)23)1-5-27-30/h1-2,5-6,9-11,19H,3-4,7-8,12,23H2/t19-/m1/s1.

What are the key properties of (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?

(4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine has a molecular weight of 497.97 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1'-[5-(8-chloro-3-nitroimidazo[1,2-a]pyridin-7-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine is sourced from PubChem (CID 171059189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).