1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one

C21H21FN4O2 — CID 177024072

About 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 177024072) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 177024072
• Molecular Formula: C21H21FN4O2
• Molecular Weight: 380.42 g/mol
• Exact Mass: 380.16
• IUPAC Name: 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](F)[C@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2C)C1
• InChI: InChI=1S/C21H21FN4O2/c1-3-19(28)26-9-8-16(22)15(11-26)20-12(2)14-10-17(24-25-21(14)23-20)13-6-4-5-7-18(13)27/h3-7,10,15-16,27H,1,8-9,11H2,2H3,(H,23,25)/t15-,16+/m1/s1
• InChIKey: DAJIZCHKXOHEAL-CVEARBPZSA-N
• XLogP: 3.48
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.42
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one (CID 177024072) is 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](F)[C@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2C)C1.

What is the InChIKey of 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is DAJIZCHKXOHEAL-CVEARBPZSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-3-19(28)26-9-8-16(22)15(11-26)20-12(2)14-10-17(24-25-21(14)23-20)13-6-4-5-7-18(13)27/h3-7,10,15-16,27H,1,8-9,11H2,2H3,(H,23,25)/t15-,16+/m1/s1.

What are the key properties of 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 380.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177024072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).