(3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide

C₂₄H₂₄ClN₇O₂ — CID 138491213

About (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide

(3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 138491213) has the molecular formula C₂₄H₂₄ClN₇O₂ and a molecular weight of 477.96 g/mol. Its IUPAC name is (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide
• PubChem CID: 138491213
• Molecular Formula: C₂₄H₂₄ClN₇O₂
• Molecular Weight: 477.96 g/mol
• Exact Mass: 477.17
• IUPAC Name: (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC[C@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)c(Cl)cnc3[nH]2)C1
• InChI: InChI=1S/C24H24ClN7O2/c1-2-21(33)31-10-4-5-15(14-31)24(34)26-9-7-16-11-17-22(19(25)13-27-23(17)30-16)18-12-29-32-20(18)6-3-8-28-32/h2-3,6,8,11-13,15H,1,4-5,7,9-10,14H2,(H,26,34)(H,27,30)/t15-/m0/s1
• InChIKey: PYSIGEMOEBWQDY-HNNXBMFYSA-N
• XLogP: 3.01
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.96
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 138491213) is (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCC[C@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)c(Cl)cnc3[nH]2)C1.

What is the InChIKey of (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide?

The InChIKey is PYSIGEMOEBWQDY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c1-2-21(33)31-10-4-5-15(14-31)24(34)26-9-7-16-11-17-22(19(25)13-27-23(17)30-16)18-12-29-32-20(18)6-3-8-28-32/h2-3,6,8,11-13,15H,1,4-5,7,9-10,14H2,(H,26,34)(H,27,30)/t15-/m0/s1.

What are the key properties of (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide?

(3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 477.96 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 138491213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138491213 — identifiers, structure, computed properties (public domain)

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