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)methyl]cyclohexyl]amino]pyridine-3-carboxamide

C29H34FN7O4 — CID 138704458

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)methyl]cyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(CN2CCOC2=O)CC1
InChIInChI=1S/C29H34FN7O4/c1-29(2,40)26(30)16-33-27(38)22-15-32-24(25-8-7-21-11-19(13-31)14-34-37(21)25)12-23(22)35-20-5-3-18(4-6-20)17-36-9-10-41-28(36)39/h7-8,11-12,14-15,18,20,26,40H,3-6,9-10,16-17H2,1-2H3,(H,32,35)(H,33,38)/t18?,20?,26-/m1/s1
InChIKeyJIRQLIDLRPEHSZ-CYBGMGPVSA-N
MW563.63 g/mol
LogP3.53
Rot. Bonds9

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)methyl]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)methyl]cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 138704458) has the molecular formula C29H34FN7O4 and a molecular weight of 563.63 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)methyl]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)methyl]cyclohexyl]amino]pyridine-3-carboxamide
PubChem CID138704458
Molecular FormulaC29H34FN7O4
Molecular Weight563.63 g/mol
Exact Mass563.27
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)methyl]cyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(CN2CCOC2=O)CC1
InChIInChI=1S/C29H34FN7O4/c1-29(2,40)26(30)16-33-27(38)22-15-32-24(25-8-7-21-11-19(13-31)14-34-37(21)25)12-23(22)35-20-5-3-18(4-6-20)17-36-9-10-41-28(36)39/h7-8,11-12,14-15,18,20,26,40H,3-6,9-10,16-17H2,1-2H3,(H,32,35)(H,33,38)/t18?,20?,26-/m1/s1
InChIKeyJIRQLIDLRPEHSZ-CYBGMGPVSA-N
XLogP3.53
TPSA144.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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)methyl]cyclohexyl]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-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]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)methyl]cyclohexyl]amino]pyridine-3-carboxamide (CID 138704458) 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)methyl]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)methyl]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)methyl]cyclohexyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(CN2CCOC2=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)methyl]cyclohexyl]amino]pyridine-3-carboxamide?
The InChIKey is JIRQLIDLRPEHSZ-CYBGMGPVSA-N. The full InChI is InChI=1S/C29H34FN7O4/c1-29(2,40)26(30)16-33-27(38)22-15-32-24(25-8-7-21-11-19(13-31)14-34-37(21)25)12-23(22)35-20-5-3-18(4-6-20)17-36-9-10-41-28(36)39/h7-8,11-12,14-15,18,20,26,40H,3-6,9-10,16-17H2,1-2H3,(H,32,35)(H,33,38)/t18?,20?,26-/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)methyl]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)methyl]cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 563.63 g/mol, XLogP of 3.53, 9 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)methyl]cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).