4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide

C23H25N5O3 — CID 177024010

IUPAC4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(c2c(C3CN(C=O)C3)[nH]c3nnc(-c4ccccc4O)cc23)CC1
InChIInChI=1S/C23H25N5O3/c24-22(31)14-7-5-13(6-8-14)20-17-9-18(16-3-1-2-4-19(16)30)26-27-23(17)25-21(20)15-10-28(11-15)12-29/h1-4,9,12-15,30H,5-8,10-11H2,(H2,24,31)(H,25,27)
InChIKeyLICKTRYOJANLMW-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.65
Rot. Bonds5

About 4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide

4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide (PubChem CID 177024010) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide
PubChem CID177024010
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(c2c(C3CN(C=O)C3)[nH]c3nnc(-c4ccccc4O)cc23)CC1
InChIInChI=1S/C23H25N5O3/c24-22(31)14-7-5-13(6-8-14)20-17-9-18(16-3-1-2-4-19(16)30)26-27-23(17)25-21(20)15-10-28(11-15)12-29/h1-4,9,12-15,30H,5-8,10-11H2,(H2,24,31)(H,25,27)
InChIKeyLICKTRYOJANLMW-UHFFFAOYSA-N
XLogP2.65
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(oxan-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177024008
1-[(1R,4R,5S)-4-[3-(2-hydroxyphenyl)-5-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
CID 177022843
1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177023334
1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone
CID 170549818
1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177024027
1-[3-[5-acetyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023470
1-[3-[3-(2-hydroxyphenyl)-5-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023816
1-[3-[3-(2-hydroxyphenyl)-5-(3-hydroxyprop-1-ynyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023531
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
2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile
CID 177022821
1-[3-[5-[(dimethylamino)methyl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023235
1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
CID 177023990

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide (CID 177024010) is 4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(c2c(C3CN(C=O)C3)[nH]c3nnc(-c4ccccc4O)cc23)CC1.
What is the InChIKey of 4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide?
The InChIKey is LICKTRYOJANLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c24-22(31)14-7-5-13(6-8-14)20-17-9-18(16-3-1-2-4-19(16)30)26-27-23(17)25-21(20)15-10-28(11-15)12-29/h1-4,9,12-15,30H,5-8,10-11H2,(H2,24,31)(H,25,27).
What are the key properties of 4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide?
4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 177024010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).