N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide

C26H23N7O2 — CID 138491127

IUPACN-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N(C)CCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIInChI=1S/C26H23N7O2/c1-3-24(34)30-18-7-4-6-17(14-18)26(35)32(2)13-10-19-15-21-20(9-12-27-25(21)31-19)22-16-29-33-23(22)8-5-11-28-33/h3-9,11-12,14-16H,1,10,13H2,2H3,(H,27,31)(H,30,34)
InChIKeyVHMWWZAIMFNMRD-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.71
Rot. Bonds7

About N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide

N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide (PubChem CID 138491127) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide
PubChem CID138491127
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC NameN-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N(C)CCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIInChI=1S/C26H23N7O2/c1-3-24(34)30-18-7-4-6-17(14-18)26(35)32(2)13-10-19-15-21-20(9-12-27-25(21)31-19)22-16-29-33-23(22)8-5-11-28-33/h3-9,11-12,14-16H,1,10,13H2,2H3,(H,27,31)(H,30,34)
InChIKeyVHMWWZAIMFNMRD-UHFFFAOYSA-N
XLogP3.71
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide
CID 138500207
(2S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 138491163
N-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 138491007
2-chloro-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 138500082
N-[3-[3-[2-(2-cyclopropylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421760
1-(2-hydroxyacetyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 138491057
(2S)-1-(2-cyanoacetyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 138491040
piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide
CID 142547807
(3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
CID 138491231
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-[3-[2-(4-fluorophenoxy)ethyl-methylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 55633796
(E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one
CID 154614843

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide?
The IUPAC name of N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide (CID 138491127) is N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide.
What is the SMILES notation for N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide?
The canonical SMILES for N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide is C=CC(=O)Nc1cccc(C(=O)N(C)CCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1.
What is the InChIKey of N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide?
The InChIKey is VHMWWZAIMFNMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-3-24(34)30-18-7-4-6-17(14-18)26(35)32(2)13-10-19-15-21-20(9-12-27-25(21)31-19)22-16-29-33-23(22)8-5-11-28-33/h3-9,11-12,14-16H,1,10,13H2,2H3,(H,27,31)(H,30,34).
What are the key properties of N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide?
N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide has a molecular weight of 465.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide is sourced from PubChem (CID 138491127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).