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)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide

C30H34FN7O4 — CID 135307779

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)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(N3CCOC3=O)(CC1)CC2
InChIInChI=1S/C30H34FN7O4/c1-28(2,41)25(31)18-34-26(39)21-17-33-23(24-4-3-20-13-19(15-32)16-35-38(20)24)14-22(21)36-29-5-8-30(9-6-29,10-7-29)37-11-12-42-27(37)40/h3-4,13-14,16-17,25,41H,5-12,18H2,1-2H3,(H,33,36)(H,34,39)/t25-,29?,30?/m1/s1
InChIKeyTXGGFIUGSSQZBD-WDEPAJCISA-N
MW575.65 g/mol
LogP3.82
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)-1-bicyclo[2.2.2]octanyl]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)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (PubChem CID 135307779) has the molecular formula C30H34FN7O4 and a molecular weight of 575.65 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)-1-bicyclo[2.2.2]octanyl]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)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
PubChem CID135307779
Molecular FormulaC30H34FN7O4
Molecular Weight575.65 g/mol
Exact Mass575.27
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)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(N3CCOC3=O)(CC1)CC2
InChIInChI=1S/C30H34FN7O4/c1-28(2,41)25(31)18-34-26(39)21-17-33-23(24-4-3-20-13-19(15-32)16-35-38(20)24)14-22(21)36-29-5-8-30(9-6-29,10-7-29)37-11-12-42-27(37)40/h3-4,13-14,16-17,25,41H,5-12,18H2,1-2H3,(H,33,36)(H,34,39)/t25-,29?,30?/m1/s1
InChIKeyTXGGFIUGSSQZBD-WDEPAJCISA-N
XLogP3.82
TPSA144.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.65
LogP ≤ 53.82
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)-1-bicyclo[2.2.2]octanyl]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)-1-bicyclo[2.2.2]octanyl]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)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (CID 135307779) 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)-1-bicyclo[2.2.2]octanyl]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)-1-bicyclo[2.2.2]octanyl]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)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(N3CCOC3=O)(CC1)CC2.
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)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?
The InChIKey is TXGGFIUGSSQZBD-WDEPAJCISA-N. The full InChI is InChI=1S/C30H34FN7O4/c1-28(2,41)25(31)18-34-26(39)21-17-33-23(24-4-3-20-13-19(15-32)16-35-38(20)24)14-22(21)36-29-5-8-30(9-6-29,10-7-29)37-11-12-42-27(37)40/h3-4,13-14,16-17,25,41H,5-12,18H2,1-2H3,(H,33,36)(H,34,39)/t25-,29?,30?/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)-1-bicyclo[2.2.2]octanyl]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)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide has a molecular weight of 575.65 g/mol, XLogP of 3.82, 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)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 135307779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).