(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

C42H40ClN9O5 — CID 177024136

IUPAC(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
SMILESC=CC(=O)N1C[C@@H](c2cc3cc(-c4ccccc4O)nnc3[nH]2)C[C@H]1C(=O)N(C)C/C=C/C(=O)N1CCCC(c2[nH]c3nnc(-c4ccccc4O)cc3c2Cl)C1
InChIInChI=1S/C42H40ClN9O5/c1-3-36(55)52-23-26(30-18-25-19-31(46-48-40(25)44-30)27-11-4-6-13-34(27)53)20-33(52)42(57)50(2)16-9-15-37(56)51-17-8-10-24(22-51)39-38(43)29-21-32(47-49-41(29)45-39)28-12-5-7-14-35(28)54/h3-7,9,11-15,18-19,21,24,26,33,53-54H,1,8,10,16-17,20,22-23H2,2H3,(H,44,48)(H,45,49)/b15-9+/t24?,26-,33-/m0/s1
InChIKeyPJGHTIDEFHURBW-XUYUNVSNSA-N
MW786.29 g/mol
LogP5.92
Rot. Bonds9

About (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

(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 (PubChem CID 177024136) has the molecular formula C42H40ClN9O5 and a molecular weight of 786.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177024136
Molecular FormulaC42H40ClN9O5
Molecular Weight786.29 g/mol
Exact Mass785.28
IUPAC Name(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
SMILESC=CC(=O)N1C[C@@H](c2cc3cc(-c4ccccc4O)nnc3[nH]2)C[C@H]1C(=O)N(C)C/C=C/C(=O)N1CCCC(c2[nH]c3nnc(-c4ccccc4O)cc3c2Cl)C1
InChIInChI=1S/C42H40ClN9O5/c1-3-36(55)52-23-26(30-18-25-19-31(46-48-40(25)44-30)27-11-4-6-13-34(27)53)20-33(52)42(57)50(2)16-9-15-37(56)51-17-8-10-24(22-51)39-38(43)29-21-32(47-49-41(29)45-39)28-12-5-7-14-35(28)54/h3-7,9,11-15,18-19,21,24,26,33,53-54H,1,8,10,16-17,20,22-23H2,2H3,(H,44,48)(H,45,49)/b15-9+/t24?,26-,33-/m0/s1
InChIKeyPJGHTIDEFHURBW-XUYUNVSNSA-N
XLogP5.92
TPSA184.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.29
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023632
(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
1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023083
1-[3-(azetidin-1-yl)-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177023803
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-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one
CID 163374468
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-[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-(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-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 177023941
1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one
CID 177024065
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1C[C@@H](c2cc3cc(-c4ccccc4O)nnc3[nH]2)C[C@H]1C(=O)N(C)C/C=C/C(=O)N1CCCC(c2[nH]c3nnc(-c4ccccc4O)cc3c2Cl)C1.
What is the InChIKey of (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?
The InChIKey is PJGHTIDEFHURBW-XUYUNVSNSA-N. The full InChI is InChI=1S/C42H40ClN9O5/c1-3-36(55)52-23-26(30-18-25-19-31(46-48-40(25)44-30)27-11-4-6-13-34(27)53)20-33(52)42(57)50(2)16-9-15-37(56)51-17-8-10-24(22-51)39-38(43)29-21-32(47-49-41(29)45-39)28-12-5-7-14-35(28)54/h3-7,9,11-15,18-19,21,24,26,33,53-54H,1,8,10,16-17,20,22-23H2,2H3,(H,44,48)(H,45,49)/b15-9+/t24?,26-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 786.29 g/mol, XLogP of 5.92, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177024136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).