6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3-oxazol-5-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide

C30H32FN7O3 — CID 146423225

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3-oxazol-5-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(c3cnco3)(CC1)CC2
InChIInChI=1S/C30H32FN7O3/c1-28(2,40)25(31)16-35-27(39)21-15-34-23(24-4-3-20-11-19(13-32)14-36-38(20)24)12-22(21)37-30-8-5-29(6-9-30,7-10-30)26-17-33-18-41-26/h3-4,11-12,14-15,17-18,25,40H,5-10,16H2,1-2H3,(H,34,37)(H,35,39)/t25-,29?,30?/m1/s1
InChIKeyFIPXZKKQLQIKMG-WDEPAJCISA-N
MW557.63 g/mol
LogP4.55
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (PubChem CID 146423225) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
PubChem CID146423225
Molecular FormulaC30H32FN7O3
Molecular Weight557.63 g/mol
Exact Mass557.26
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3-oxazol-5-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(c3cnco3)(CC1)CC2
InChIInChI=1S/C30H32FN7O3/c1-28(2,40)25(31)16-35-27(39)21-15-34-23(24-4-3-20-11-19(13-32)14-36-38(20)24)12-22(21)37-30-8-5-29(6-9-30,7-10-30)26-17-33-18-41-26/h3-4,11-12,14-15,17-18,25,40H,5-10,16H2,1-2H3,(H,34,37)(H,35,39)/t25-,29?,30?/m1/s1
InChIKeyFIPXZKKQLQIKMG-WDEPAJCISA-N
XLogP4.55
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 54.55
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-(1,3-oxazol-5-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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (CID 146423225) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3-oxazol-5-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-(1,3-oxazol-5-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-(1,3-oxazol-5-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(c3cnco3)(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-(1,3-oxazol-5-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?
The InChIKey is FIPXZKKQLQIKMG-WDEPAJCISA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-28(2,40)25(31)16-35-27(39)21-15-34-23(24-4-3-20-11-19(13-32)14-36-38(20)24)12-22(21)37-30-8-5-29(6-9-30,7-10-30)26-17-33-18-41-26/h3-4,11-12,14-15,17-18,25,40H,5-10,16H2,1-2H3,(H,34,37)(H,35,39)/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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 4.55, 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-(1,3-oxazol-5-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 146423225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).