1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

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

1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 177024194) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID	177024194
Molecular Formula	C23H23FN4O3
Molecular Weight	422.46 g/mol
Exact Mass	422.18
IUPAC Name	1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILES	C=CC(=O)N1CC[C@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2[C@H]2COC[C@@H]2F)C1
InChI	InChI=1S/C23H23FN4O3/c1-2-20(30)28-8-7-13(10-28)22-21(16-11-31-12-17(16)24)15-9-18(26-27-23(15)25-22)14-5-3-4-6-19(14)29/h2-6,9,13,16-17,29H,1,7-8,10-12H2,(H,25,27)/t13-,16-,17-/m0/s1
InChIKey	MCTLWFOVHHMNDB-JQFCIGGWSA-N
XLogP	3.28
TPSA	91.34 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 177024194) is 1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2[C@H]2COC[C@@H]2F)C1.

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

The InChIKey is MCTLWFOVHHMNDB-JQFCIGGWSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-2-20(30)28-8-7-13(10-28)22-21(16-11-31-12-17(16)24)15-9-18(26-27-23(15)25-22)14-5-3-4-6-19(14)29/h2-6,9,13,16-17,29H,1,7-8,10-12H2,(H,25,27)/t13-,16-,17-/m0/s1.

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

1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 422.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177024194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).