(E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C48H49ClN14O3 — CID 138500251

IUPAC(E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)cc(C[C@H](Cl)C(=O)N5CC[C@H](c6cc7c(-c8cnn9ncccc89)ccnc7[nH]6)C5)nc4[nH]3)CC2)C1
InChIInChI=1S/C48H49ClN14O3/c1-58(2)16-5-8-44(64)61-27-31(28-61)47(65)59-17-10-29(11-18-59)40-23-36-34(38-25-54-63-43(38)7-4-14-52-63)20-32(55-46(36)57-40)21-39(49)48(66)60-19-12-30(26-60)41-22-35-33(9-15-50-45(35)56-41)37-24-53-62-42(37)6-3-13-51-62/h3-9,13-15,20,22-25,29-31,39H,10-12,16-19,21,26-28H2,1-2H3,(H,50,56)(H,55,57)/b8-5+/t30-,39-/m0/s1
InChIKeyGGPBRVKGMBMSQD-ZHHMCZGOSA-N
MW905.47 g/mol
LogP5.31
Rot. Bonds11

About (E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 138500251) has the molecular formula C48H49ClN14O3 and a molecular weight of 905.47 g/mol. Its IUPAC name is (E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID138500251
Molecular FormulaC48H49ClN14O3
Molecular Weight905.47 g/mol
Exact Mass904.38
IUPAC Name(E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)cc(C[C@H](Cl)C(=O)N5CC[C@H](c6cc7c(-c8cnn9ncccc89)ccnc7[nH]6)C5)nc4[nH]3)CC2)C1
InChIInChI=1S/C48H49ClN14O3/c1-58(2)16-5-8-44(64)61-27-31(28-61)47(65)59-17-10-29(11-18-59)40-23-36-34(38-25-54-63-43(38)7-4-14-52-63)20-32(55-46(36)57-40)21-39(49)48(66)60-19-12-30(26-60)41-22-35-33(9-15-50-45(35)56-41)37-24-53-62-42(37)6-3-13-51-62/h3-9,13-15,20,22-25,29-31,39H,10-12,16-19,21,26-28H2,1-2H3,(H,50,56)(H,55,57)/b8-5+/t30-,39-/m0/s1
InChIKeyGGPBRVKGMBMSQD-ZHHMCZGOSA-N
XLogP5.31
TPSA181.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.47
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 138500251) is (E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)cc(C[C@H](Cl)C(=O)N5CC[C@H](c6cc7c(-c8cnn9ncccc89)ccnc7[nH]6)C5)nc4[nH]3)CC2)C1.
What is the InChIKey of (E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is GGPBRVKGMBMSQD-ZHHMCZGOSA-N. The full InChI is InChI=1S/C48H49ClN14O3/c1-58(2)16-5-8-44(64)61-27-31(28-61)47(65)59-17-10-29(11-18-59)40-23-36-34(38-25-54-63-43(38)7-4-14-52-63)20-32(55-46(36)57-40)21-39(49)48(66)60-19-12-30(26-60)41-22-35-33(9-15-50-45(35)56-41)37-24-53-62-42(37)6-3-13-51-62/h3-9,13-15,20,22-25,29-31,39H,10-12,16-19,21,26-28H2,1-2H3,(H,50,56)(H,55,57)/b8-5+/t30-,39-/m0/s1.
What are the key properties of (E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 905.47 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-[6-[(2S)-2-chloro-3-oxo-3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carbonyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 138500251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).