6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C29H29F3N8O4 — CID 146423209

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(c3nnc(C(F)F)o3)(CC1)OC2
InChIInChI=1S/C29H29F3N8O4/c1-27(2,42)22(30)14-35-24(41)18-13-34-20(21-4-3-17-9-16(11-33)12-36-40(17)21)10-19(18)37-28-5-7-29(8-6-28,43-15-28)26-39-38-25(44-26)23(31)32/h3-4,9-10,12-13,22-23,42H,5-8,14-15H2,1-2H3,(H,34,37)(H,35,41)/t22-,28?,29?/m1/s1
InChIKeyUOCCZWLFJPUOGM-JOLTYGGCSA-N
MW610.60 g/mol
LogP4.08
Rot. Bonds9

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 146423209) has the molecular formula C29H29F3N8O4 and a molecular weight of 610.60 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID146423209
Molecular FormulaC29H29F3N8O4
Molecular Weight610.60 g/mol
Exact Mass610.23
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(c3nnc(C(F)F)o3)(CC1)OC2
InChIInChI=1S/C29H29F3N8O4/c1-27(2,42)22(30)14-35-24(41)18-13-34-20(21-4-3-17-9-16(11-33)12-36-40(17)21)10-19(18)37-28-5-7-29(8-6-28,43-15-28)26-39-38-25(44-26)23(31)32/h3-4,9-10,12-13,22-23,42H,5-8,14-15H2,1-2H3,(H,34,37)(H,35,41)/t22-,28?,29?/m1/s1
InChIKeyUOCCZWLFJPUOGM-JOLTYGGCSA-N
XLogP4.08
TPSA163.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 146423209) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(c3nnc(C(F)F)o3)(CC1)OC2.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is UOCCZWLFJPUOGM-JOLTYGGCSA-N. The full InChI is InChI=1S/C29H29F3N8O4/c1-27(2,42)22(30)14-35-24(41)18-13-34-20(21-4-3-17-9-16(11-33)12-36-40(17)21)10-19(18)37-28-5-7-29(8-6-28,43-15-28)26-39-38-25(44-26)23(31)32/h3-4,9-10,12-13,22-23,42H,5-8,14-15H2,1-2H3,(H,34,37)(H,35,41)/t22-,28?,29?/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 610.60 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 146423209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).