(2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide

C27H27N7O3S — CID 138491173

About (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide

(2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide (PubChem CID 138491173) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide
• PubChem CID: 138491173
• Molecular Formula: C27H27N7O3S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.19
• IUPAC Name: (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide
• SMILES: O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2n1S(=O)(=O)c1ccccc1)[C@@H]1CCCCN1
• InChI: InChI=1S/C27H27N7O3S/c35-27(24-9-4-5-13-28-24)30-15-11-19-17-22-21(23-18-32-34-25(23)10-6-14-31-34)12-16-29-26(22)33(19)38(36,37)20-7-2-1-3-8-20/h1-3,6-8,10,12,14,16-18,24,28H,4-5,9,11,13,15H2,(H,30,35)/t24-/m0/s1
• InChIKey: JBXBTXIETJYSCQ-DEOSSOPVSA-N
• XLogP: 2.78
• TPSA: 123.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide (CID 138491173) is (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide is O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2n1S(=O)(=O)c1ccccc1)[C@@H]1CCCCN1.

What is the InChIKey of (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide?

The InChIKey is JBXBTXIETJYSCQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N7O3S/c35-27(24-9-4-5-13-28-24)30-15-11-19-17-22-21(23-18-32-34-25(23)10-6-14-31-34)12-16-29-26(22)33(19)38(36,37)20-7-2-1-3-8-20/h1-3,6-8,10,12,14,16-18,24,28H,4-5,9,11,13,15H2,(H,30,35)/t24-/m0/s1.

What are the key properties of (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide?

(2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 138491173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).