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

C21H21FN4O2 — CID 177023530

IUPAC1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](F)[C@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2CC)C1
InChIInChI=1S/C21H21FN4O2/c1-3-12-14-9-17(13-7-5-6-8-18(13)27)24-25-21(14)23-20(12)15-10-26(11-16(15)22)19(28)4-2/h4-9,15-16,27H,2-3,10-11H2,1H3,(H,23,25)/t15-,16+/m1/s1
InChIKeyWUHNDLGRJMJHKK-CVEARBPZSA-N
MW380.42 g/mol
LogP3.34
Rot. Bonds4

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

1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 177023530) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one
PubChem CID177023530
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](F)[C@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2CC)C1
InChIInChI=1S/C21H21FN4O2/c1-3-12-14-9-17(13-7-5-6-8-18(13)27)24-25-21(14)23-20(12)15-10-26(11-16(15)22)19(28)4-2/h4-9,15-16,27H,2-3,10-11H2,1H3,(H,23,25)/t15-,16+/m1/s1
InChIKeyWUHNDLGRJMJHKK-CVEARBPZSA-N
XLogP3.34
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one (CID 177023530) is 1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](F)[C@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2CC)C1.
What is the InChIKey of 1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WUHNDLGRJMJHKK-CVEARBPZSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-3-12-14-9-17(13-7-5-6-8-18(13)27)24-25-21(14)23-20(12)15-10-26(11-16(15)22)19(28)4-2/h4-9,15-16,27H,2-3,10-11H2,1H3,(H,23,25)/t15-,16+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 380.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-[5-ethyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177023530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).