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

C28H32FN7O4 — CID 138703617

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N2CCOC2=O)CC1
InChIInChI=1S/C28H32FN7O4/c1-28(2,39)25(29)16-32-26(37)21-15-31-23(24-8-7-20-11-17(13-30)14-33-36(20)24)12-22(21)34-18-3-5-19(6-4-18)35-9-10-40-27(35)38/h7-8,11-12,14-15,18-19,25,39H,3-6,9-10,16H2,1-2H3,(H,31,34)(H,32,37)/t18?,19?,25-/m1/s1
InChIKeyPURLECIZOBHWOB-ZPHNUYGRSA-N
MW549.61 g/mol
LogP3.28
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 138703617) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]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-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]amino]pyridine-3-carboxamide
PubChem CID138703617
Molecular FormulaC28H32FN7O4
Molecular Weight549.61 g/mol
Exact Mass549.25
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N2CCOC2=O)CC1
InChIInChI=1S/C28H32FN7O4/c1-28(2,39)25(29)16-32-26(37)21-15-31-23(24-8-7-20-11-17(13-30)14-33-36(20)24)12-22(21)34-18-3-5-19(6-4-18)35-9-10-40-27(35)38/h7-8,11-12,14-15,18-19,25,39H,3-6,9-10,16H2,1-2H3,(H,31,34)(H,32,37)/t18?,19?,25-/m1/s1
InChIKeyPURLECIZOBHWOB-ZPHNUYGRSA-N
XLogP3.28
TPSA144.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]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-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]amino]pyridine-3-carboxamide (CID 138703617) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]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-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]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-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N2CCOC2=O)CC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]amino]pyridine-3-carboxamide?
The InChIKey is PURLECIZOBHWOB-ZPHNUYGRSA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-28(2,39)25(29)16-32-26(37)21-15-31-23(24-8-7-20-11-17(13-30)14-33-36(20)24)12-22(21)34-18-3-5-19(6-4-18)35-9-10-40-27(35)38/h7-8,11-12,14-15,18-19,25,39H,3-6,9-10,16H2,1-2H3,(H,31,34)(H,32,37)/t18?,19?,25-/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-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).