6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide

C55H60F2N18O5 — CID 161003890

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@@H]2CCN(C3COC3)C2)c1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@@H]2CCNC2)c1
InChIInChI=1S/C29H32FN9O3.C26H28FN9O2/c1-29(2,41)27(30)13-33-28(40)23-12-32-25(26-4-3-20-7-18(9-31)10-35-39(20)26)8-24(23)36-19-11-34-38(14-19)21-5-6-37(15-21)22-16-42-17-22;1-26(2,38)24(27)14-31-25(37)20-13-30-22(23-4-3-18-7-16(9-28)10-33-36(18)23)8-21(20)34-17-11-32-35(15-17)19-5-6-29-12-19/h3-4,7-8,10-12,14,21-22,27,41H,5-6,13,15-17H2,1-2H3,(H,32,36)(H,33,40);3-4,7-8,10-11,13,15,19,24,29,38H,5-6,12,14H2,1-2H3,(H,30,34)(H,31,37)/t21-,27-;19-,24-/m11/s1
InChIKeyTWGFBRDGOJGMFU-ONTGRYMBSA-N
MW1091.20 g/mol
LogP5.27
Rot. Bonds17

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide (PubChem CID 161003890) has the molecular formula C55H60F2N18O5 and a molecular weight of 1091.20 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
PubChem CID161003890
Molecular FormulaC55H60F2N18O5
Molecular Weight1091.20 g/mol
Exact Mass1090.50
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@@H]2CCN(C3COC3)C2)c1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@@H]2CCNC2)c1
InChIInChI=1S/C29H32FN9O3.C26H28FN9O2/c1-29(2,41)27(30)13-33-28(40)23-12-32-25(26-4-3-20-7-18(9-31)10-35-39(20)26)8-24(23)36-19-11-34-38(14-19)21-5-6-37(15-21)22-16-42-17-22;1-26(2,38)24(27)14-31-25(37)20-13-30-22(23-4-3-18-7-16(9-28)10-33-36(18)23)8-21(20)34-17-11-32-35(15-17)19-5-6-29-12-19/h3-4,7-8,10-12,14,21-22,27,41H,5-6,13,15-17H2,1-2H3,(H,32,36)(H,33,40);3-4,7-8,10-11,13,15,19,24,29,38H,5-6,12,14H2,1-2H3,(H,30,34)(H,31,37)/t21-,27-;19-,24-/m11/s1
InChIKeyTWGFBRDGOJGMFU-ONTGRYMBSA-N
XLogP5.27
TPSA290.82 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.20
LogP ≤ 55.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide (CID 161003890) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@@H]2CCN(C3COC3)C2)c1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@@H]2CCNC2)c1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is TWGFBRDGOJGMFU-ONTGRYMBSA-N. The full InChI is InChI=1S/C29H32FN9O3.C26H28FN9O2/c1-29(2,41)27(30)13-33-28(40)23-12-32-25(26-4-3-20-7-18(9-31)10-35-39(20)26)8-24(23)36-19-11-34-38(14-19)21-5-6-37(15-21)22-16-42-17-22;1-26(2,38)24(27)14-31-25(37)20-13-30-22(23-4-3-18-7-16(9-28)10-33-36(18)23)8-21(20)34-17-11-32-35(15-17)19-5-6-29-12-19/h3-4,7-8,10-12,14,21-22,27,41H,5-6,13,15-17H2,1-2H3,(H,32,36)(H,33,40);3-4,7-8,10-11,13,15,19,24,29,38H,5-6,12,14H2,1-2H3,(H,30,34)(H,31,37)/t21-,27-;19-,24-/m11/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 1091.20 g/mol, XLogP of 5.27, 17 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 161003890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).