[2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate

C24H27N5O4 — CID 77487448

IUPAC[2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCc1cccc(-c2cc3c(NC(C)C4CC4)c(C(N)=O)cnn3c2)c1
InChIInChI=1S/C24H27N5O4/c1-14(17-6-7-17)28-23-20(24(25)32)11-27-29-12-19(9-21(23)29)18-5-3-4-16(8-18)10-26-22(31)13-33-15(2)30/h3-5,8-9,11-12,14,17,28H,6-7,10,13H2,1-2H3,(H2,25,32)(H,26,31)
InChIKeyRWKYSCCDMDNQJU-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.49
Rot. Bonds9

About [2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate

[2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate (PubChem CID 77487448) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is [2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate
PubChem CID77487448
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name[2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCc1cccc(-c2cc3c(NC(C)C4CC4)c(C(N)=O)cnn3c2)c1
InChIInChI=1S/C24H27N5O4/c1-14(17-6-7-17)28-23-20(24(25)32)11-27-29-12-19(9-21(23)29)18-5-3-4-16(8-18)10-26-22(31)13-33-15(2)30/h3-5,8-9,11-12,14,17,28H,6-7,10,13H2,1-2H3,(H2,25,32)(H,26,31)
InChIKeyRWKYSCCDMDNQJU-UHFFFAOYSA-N
XLogP2.49
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-cyclopropylethylamino)-6-[3-[(pyrrolidine-1-carbonylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77487511
6-(4-cyanophenyl)-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77487439
6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77487593
6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid
CID 158616910
4-[(1-cyclopropyl-1-hydroxypropan-2-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77487566
6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;(1R)-1-cyclopropylethanamine
CID 158386093
4-[[(2R)-1-cyclopropylpropan-2-yl]amino]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 130183740
4-[(2,3-dimethylcyclopentyl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123839186
4-[(4-ethylpyrrolidin-3-yl)amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77463827
6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 159344129
6-[3-(dimethylcarbamoyl)phenyl]-4-[(2-fluoro-2-methylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468108
6-(5-fluoro-3-pyridinyl)-4-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937345

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate (CID 77487448) is [2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NCc1cccc(-c2cc3c(NC(C)C4CC4)c(C(N)=O)cnn3c2)c1.
What is the InChIKey of [2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate?
The InChIKey is RWKYSCCDMDNQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-14(17-6-7-17)28-23-20(24(25)32)11-27-29-12-19(9-21(23)29)18-5-3-4-16(8-18)10-26-22(31)13-33-15(2)30/h3-5,8-9,11-12,14,17,28H,6-7,10,13H2,1-2H3,(H2,25,32)(H,26,31).
What are the key properties of [2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate?
[2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate has a molecular weight of 449.51 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate is sourced from PubChem (CID 77487448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).