2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate

C50H50N18O6 — CID 159153077

IUPAC2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc3c(N[C@@H]4CN(c5ccc(C#N)cn5)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1.C[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(=O)O)c3)cc12
InChIInChI=1S/C26H27N9O3.C24H23N9O3/c1-3-38-24(36)15-34-12-19(9-30-34)18-6-22-25(20(26(28)37)10-31-35(22)13-18)32-21-14-33(11-16(21)2)23-5-4-17(7-27)8-29-23;1-14-9-31(21-3-2-15(5-25)6-27-21)12-19(14)30-23-18(24(26)36)8-29-33-11-16(4-20(23)33)17-7-28-32(10-17)13-22(34)35/h4-6,8-10,12-13,16,21,32H,3,11,14-15H2,1-2H3,(H2,28,37);2-4,6-8,10-11,14,19,30H,9,12-13H2,1H3,(H2,26,36)(H,34,35)/t16-,21+;14-,19+/m00/s1
InChIKeyKJNXNHQOUOJRKB-XGJCGZTPSA-N
MW999.07 g/mol
LogP3.65
Rot. Bonds15

About 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate

2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate (PubChem CID 159153077) has the molecular formula C50H50N18O6 and a molecular weight of 999.07 g/mol. Its IUPAC name is 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate
PubChem CID159153077
Molecular FormulaC50H50N18O6
Molecular Weight999.07 g/mol
Exact Mass998.42
IUPAC Name2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc3c(N[C@@H]4CN(c5ccc(C#N)cn5)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1.C[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(=O)O)c3)cc12
InChIInChI=1S/C26H27N9O3.C24H23N9O3/c1-3-38-24(36)15-34-12-19(9-30-34)18-6-22-25(20(26(28)37)10-31-35(22)13-18)32-21-14-33(11-16(21)2)23-5-4-17(7-27)8-29-23;1-14-9-31(21-3-2-15(5-25)6-27-21)12-19(14)30-23-18(24(26)36)8-29-33-11-16(4-20(23)33)17-7-28-32(10-17)13-22(34)35/h4-6,8-10,12-13,16,21,32H,3,11,14-15H2,1-2H3,(H2,28,37);2-4,6-8,10-11,14,19,30H,9,12-13H2,1H3,(H2,26,36)(H,34,35)/t16-,21+;14-,19+/m00/s1
InChIKeyKJNXNHQOUOJRKB-XGJCGZTPSA-N
XLogP3.65
TPSA323.92 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.07
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate with MolForge

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Related Compounds

4-(((3S,4S)-1-(5-cyanopyridin-2-yl)-4-methylpyrrolidin-3-yl)amino)-6-(1-(2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl)-1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 60194541
4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937370
4-[[(3S,4S)-1-(5-cyanopyridin-2-yl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937372
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((6-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-3-yl)amino)nicotinamide
CID 138704064
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methyl-butyl)-4-((6-morpholino-pyridin-3-yl)amino) nicotinamide
CID 138704119
(R)-methyl 4-(5-((2-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-5-((2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl) pyridin-4-yl)amino) pyridin-2-yl)piperazine-1-carboxylate
CID 138704342
methyl (((S)-1-(5-((2-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-5-(((R)-2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl) pyridin-4-yl)amino)pyridin-2-yl)pyrrolidin-2-yl)methyl)carbamate
CID 139316184
(R)-methyl (1-(5-((2-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-5-((2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl) pyridin-4-yl)amino) pyridin-2-yl)piperidin-4-yl)carbamate
CID 139316452
methyl (((S)-4-(5-((2-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-5-(((R)-2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl) pyridin-4-yl)amino) pyridin-2-yl)morpholin-2-yl)methyl)carbamate
CID 139316453
4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937362
4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937371
4-((6-((S)-2-(acetamido-methyl)morpholino)pyridin-3-yl)amino)-6-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl) nicotinamide
CID 139316185

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate?
The IUPAC name of 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate (CID 159153077) is 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate?
The canonical SMILES for 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cc3c(N[C@@H]4CN(c5ccc(C#N)cn5)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1.C[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(=O)O)c3)cc12.
What is the InChIKey of 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate?
The InChIKey is KJNXNHQOUOJRKB-XGJCGZTPSA-N. The full InChI is InChI=1S/C26H27N9O3.C24H23N9O3/c1-3-38-24(36)15-34-12-19(9-30-34)18-6-22-25(20(26(28)37)10-31-35(22)13-18)32-21-14-33(11-16(21)2)23-5-4-17(7-27)8-29-23;1-14-9-31(21-3-2-15(5-25)6-27-21)12-19(14)30-23-18(24(26)36)8-29-33-11-16(4-20(23)33)17-7-28-32(10-17)13-22(34)35/h4-6,8-10,12-13,16,21,32H,3,11,14-15H2,1-2H3,(H2,28,37);2-4,6-8,10-11,14,19,30H,9,12-13H2,1H3,(H2,26,36)(H,34,35)/t16-,21+;14-,19+/m00/s1.
What are the key properties of 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate?
2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate has a molecular weight of 999.07 g/mol, XLogP of 3.65, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetic acid;ethyl 2-[4-[3-carbamoyl-4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 159153077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).