acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

C23H27FN6O2 — CID 177023014

IUPACacetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESC=C(F)C=O.CC#N.CN1CCN(Cc2cc3cc(-c4ccccc4O)nnc3[nH]2)CC1
InChIInChI=1S/C18H21N5O.C3H3FO.C2H3N/c1-22-6-8-23(9-7-22)12-14-10-13-11-16(20-21-18(13)19-14)15-4-2-3-5-17(15)24;1-3(4)2-5;1-2-3/h2-5,10-11,24H,6-9,12H2,1H3,(H,19,21);2H,1H2;1H3
InChIKeyORZFZUJMHYWOPD-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.28
Rot. Bonds4

About acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (PubChem CID 177023014) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.

Molecular Properties

Compound Nameacetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
PubChem CID177023014
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Nameacetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESC=C(F)C=O.CC#N.CN1CCN(Cc2cc3cc(-c4ccccc4O)nnc3[nH]2)CC1
InChIInChI=1S/C18H21N5O.C3H3FO.C2H3N/c1-22-6-8-23(9-7-22)12-14-10-13-11-16(20-21-18(13)19-14)15-4-2-3-5-17(15)24;1-3(4)2-5;1-2-3/h2-5,10-11,24H,6-9,12H2,1H3,(H,19,21);2H,1H2;1H3
InChIKeyORZFZUJMHYWOPD-UHFFFAOYSA-N
XLogP3.28
TPSA109.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 177023015
2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 174182084
2-[6-[[4-[3-[[5-[(2R)-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]propyl]piperazin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 174182579
2-[6-(azetidin-3-ylmethyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 163374090
1-[(3R)-3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 177023898
1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023083
2-[6-[4-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 174182651
1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
CID 177023550
1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023632
1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azabicyclo[2.1.1]hexan-2-yl]prop-2-en-1-one
CID 177022774
N-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]cyclopropyl]-N-methylprop-2-enamide
CID 177023077
1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one
CID 163374468

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The IUPAC name of acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (CID 177023014) is acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.
What is the SMILES notation for acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The canonical SMILES for acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is C=C(F)C=O.CC#N.CN1CCN(Cc2cc3cc(-c4ccccc4O)nnc3[nH]2)CC1.
What is the InChIKey of acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The InChIKey is ORZFZUJMHYWOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.C3H3FO.C2H3N/c1-22-6-8-23(9-7-22)12-14-10-13-11-16(20-21-18(13)19-14)15-4-2-3-5-17(15)24;1-3(4)2-5;1-2-3/h2-5,10-11,24H,6-9,12H2,1H3,(H,19,21);2H,1H2;1H3.
What are the key properties of acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol has a molecular weight of 438.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-fluoroprop-2-enal;2-[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is sourced from PubChem (CID 177023014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).