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

C25H21N7O2 — CID 138491002

IUPAC4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIInChI=1S/C25H21N7O2/c1-2-23(33)27-13-16-5-7-17(8-6-16)25(34)28-14-18-12-20-19(9-11-26-24(20)31-18)21-15-30-32-22(21)4-3-10-29-32/h2-12,15H,1,13-14H2,(H,26,31)(H,27,33)(H,28,34)
InChIKeyCEQCQJCJVFCCHG-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.00
Rot. Bonds7

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

4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide (PubChem CID 138491002) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide
PubChem CID138491002
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIInChI=1S/C25H21N7O2/c1-2-23(33)27-13-16-5-7-17(8-6-16)25(34)28-14-18-12-20-19(9-11-26-24(20)31-18)21-15-30-32-22(21)4-3-10-29-32/h2-12,15H,1,13-14H2,(H,26,31)(H,27,33)(H,28,34)
InChIKeyCEQCQJCJVFCCHG-UHFFFAOYSA-N
XLogP3.00
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide
CID 158147287
N-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 138491007
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
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
3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)aniline
CID 138491240
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166404475
N-[2-(1-benzylimidazol-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 86839804
N-[(4-methylphenyl)methyl]-6-pyridin-3-ylpyridine-3-carboxamide
CID 53149733
4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 154858591
N-[(4-carbamoylphenyl)methyl]pyridine-3-carboxamide
CID 108766189
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926

Frequently Asked Questions

What is the IUPAC name of 4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide?
The IUPAC name of 4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide (CID 138491002) is 4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide?
The canonical SMILES for 4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1.
What is the InChIKey of 4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide?
The InChIKey is CEQCQJCJVFCCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-2-23(33)27-13-16-5-7-17(8-6-16)25(34)28-14-18-12-20-19(9-11-26-24(20)31-18)21-15-30-32-22(21)4-3-10-29-32/h2-12,15H,1,13-14H2,(H,26,31)(H,27,33)(H,28,34).
What are the key properties of 4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide?
4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide has a molecular weight of 451.49 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide is sourced from PubChem (CID 138491002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).