(2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide

C23H25N5O3 — CID 177023300

IUPAC(2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1C[C@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2C)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C23H25N5O3/c1-5-20(30)28-12-14(10-18(28)23(31)27(3)4)21-13(2)16-11-17(25-26-22(16)24-21)15-8-6-7-9-19(15)29/h5-9,11,14,18,29H,1,10,12H2,2-4H3,(H,24,26)/t14-,18+/m1/s1
InChIKeyCMQLREJMSNEPQL-KDOFPFPSSA-N
MW419.49 g/mol
LogP2.60
Rot. Bonds4

About (2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 177023300) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID177023300
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1C[C@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2C)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C23H25N5O3/c1-5-20(30)28-12-14(10-18(28)23(31)27(3)4)21-13(2)16-11-17(25-26-22(16)24-21)15-8-6-7-9-19(15)29/h5-9,11,14,18,29H,1,10,12H2,2-4H3,(H,24,26)/t14-,18+/m1/s1
InChIKeyCMQLREJMSNEPQL-KDOFPFPSSA-N
XLogP2.60
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[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-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177024027
(2S,4S)-N-[(E)-4-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-oxobut-2-enyl]-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 177024136
1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177024036
2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile
CID 177022821
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-[(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-(3-hydroxyprop-1-ynyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023531
1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one
CID 177023442
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 177023300) is (2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1C[C@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2C)C[C@H]1C(=O)N(C)C.
What is the InChIKey of (2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is CMQLREJMSNEPQL-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-5-20(30)28-12-14(10-18(28)23(31)27(3)4)21-13(2)16-11-17(25-26-22(16)24-21)15-8-6-7-9-19(15)29/h5-9,11,14,18,29H,1,10,12H2,2-4H3,(H,24,26)/t14-,18+/m1/s1.
What are the key properties of (2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 177023300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).