6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide

C27H29F4N7O3 — CID 138703641

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)CC(F)(F)F)C1
InChIInChI=1S/C27H29F4N7O3/c1-26(2,41)23(28)14-35-25(40)19-13-33-21(22-4-3-18-7-16(10-32)12-36-38(18)22)8-20(19)37-17-5-15(6-17)11-34-24(39)9-27(29,30)31/h3-4,7-8,12-13,15,17,23,41H,5-6,9,11,14H2,1-2H3,(H,33,37)(H,34,39)(H,35,40)/t15?,17?,23-/m1/s1
InChIKeyWSEMUOZYVODDPP-PYDGXCHUSA-N
MW575.57 g/mol
LogP3.37
Rot. Bonds10

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 138703641) has the molecular formula C27H29F4N7O3 and a molecular weight of 575.57 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]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-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide
PubChem CID138703641
Molecular FormulaC27H29F4N7O3
Molecular Weight575.57 g/mol
Exact Mass575.23
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)CC(F)(F)F)C1
InChIInChI=1S/C27H29F4N7O3/c1-26(2,41)23(28)14-35-25(40)19-13-33-21(22-4-3-18-7-16(10-32)12-36-38(18)22)8-20(19)37-17-5-15(6-17)11-34-24(39)9-27(29,30)31/h3-4,7-8,12-13,15,17,23,41H,5-6,9,11,14H2,1-2H3,(H,33,37)(H,34,39)(H,35,40)/t15?,17?,23-/m1/s1
InChIKeyWSEMUOZYVODDPP-PYDGXCHUSA-N
XLogP3.37
TPSA144.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]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-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide (CID 138703641) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]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-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]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-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)CC(F)(F)F)C1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide?
The InChIKey is WSEMUOZYVODDPP-PYDGXCHUSA-N. The full InChI is InChI=1S/C27H29F4N7O3/c1-26(2,41)23(28)14-35-25(40)19-13-33-21(22-4-3-18-7-16(10-32)12-36-38(18)22)8-20(19)37-17-5-15(6-17)11-34-24(39)9-27(29,30)31/h3-4,7-8,12-13,15,17,23,41H,5-6,9,11,14H2,1-2H3,(H,33,37)(H,34,39)(H,35,40)/t15?,17?,23-/m1/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-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide has a molecular weight of 575.57 g/mol, XLogP of 3.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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-[[3-[(3,3,3-trifluoropropanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).