6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C18H19BrN6O2 — CID 123434605

IUPAC6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H]1CNC[C@H]1N(C(=O)C1(C#N)CC1)c1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C18H19BrN6O2/c1-10-5-22-7-14(10)25(17(27)18(9-20)2-3-18)15-12(16(21)26)6-23-24-8-11(19)4-13(15)24/h4,6,8,10,14,22H,2-3,5,7H2,1H3,(H2,21,26)/t10-,14+/m0/s1
InChIKeyJCDJJPWAWSEXCJ-IINYFYTJSA-N
MW431.29 g/mol
LogP1.44
Rot. Bonds4

About 6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 123434605) has the molecular formula C18H19BrN6O2 and a molecular weight of 431.29 g/mol. Its IUPAC name is 6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID123434605
Molecular FormulaC18H19BrN6O2
Molecular Weight431.29 g/mol
Exact Mass430.08
IUPAC Name6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H]1CNC[C@H]1N(C(=O)C1(C#N)CC1)c1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C18H19BrN6O2/c1-10-5-22-7-14(10)25(17(27)18(9-20)2-3-18)15-12(16(21)26)6-23-24-8-11(19)4-13(15)24/h4,6,8,10,14,22H,2-3,5,7H2,1H3,(H2,21,26)/t10-,14+/m0/s1
InChIKeyJCDJJPWAWSEXCJ-IINYFYTJSA-N
XLogP1.44
TPSA116.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-4-[(4-fluoro-4-methylpyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77463709
6-bromo-4-[(2-hydroxy-2-methylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468213
2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide
CID 160921544
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
tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 122692003
4-[amino-[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]-6-[5-(2,2-dimethylpropylamino)-1,3,4-oxadiazol-2-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 122500176
3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 123998587
4-[(4-ethylpyrrolidin-3-yl)amino]-6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77463814
8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
CID 118253713
tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate
CID 122500242
8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
CID 118253764
6-amino-4-[[(1S,2R)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 50914486

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 123434605) is 6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@H]1CNC[C@H]1N(C(=O)C1(C#N)CC1)c1c(C(N)=O)cnn2cc(Br)cc12.
What is the InChIKey of 6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is JCDJJPWAWSEXCJ-IINYFYTJSA-N. The full InChI is InChI=1S/C18H19BrN6O2/c1-10-5-22-7-14(10)25(17(27)18(9-20)2-3-18)15-12(16(21)26)6-23-24-8-11(19)4-13(15)24/h4,6,8,10,14,22H,2-3,5,7H2,1H3,(H2,21,26)/t10-,14+/m0/s1.
What are the key properties of 6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 431.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(1-cyanocyclopropanecarbonyl)-[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 123434605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).