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

C30H31F3N8O3 — CID 146423193

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]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)CC2
InChIInChI=1S/C30H31F3N8O3/c1-28(2,43)23(31)16-36-25(42)19-15-35-21(22-4-3-18-11-17(13-34)14-37-41(18)22)12-20(19)38-30-8-5-29(6-9-30,7-10-30)27-40-39-26(44-27)24(32)33/h3-4,11-12,14-15,23-24,43H,5-10,16H2,1-2H3,(H,35,38)(H,36,42)/t23-,29?,30?/m1/s1
InChIKeyHWERVRMDZOPMJF-YJIDBOMVSA-N
MW608.63 g/mol
LogP4.88
Rot. Bonds9

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 146423193) has the molecular formula C30H31F3N8O3 and a molecular weight of 608.63 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]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-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID146423193
Molecular FormulaC30H31F3N8O3
Molecular Weight608.63 g/mol
Exact Mass608.25
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]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)CC2
InChIInChI=1S/C30H31F3N8O3/c1-28(2,43)23(31)16-36-25(42)19-15-35-21(22-4-3-18-11-17(13-34)14-37-41(18)22)12-20(19)38-30-8-5-29(6-9-30,7-10-30)27-40-39-26(44-27)24(32)33/h3-4,11-12,14-15,23-24,43H,5-10,16H2,1-2H3,(H,35,38)(H,36,42)/t23-,29?,30?/m1/s1
InChIKeyHWERVRMDZOPMJF-YJIDBOMVSA-N
XLogP4.88
TPSA154.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.63
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]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)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]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-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 146423193) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]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-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]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-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]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)CC2.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is HWERVRMDZOPMJF-YJIDBOMVSA-N. The full InChI is InChI=1S/C30H31F3N8O3/c1-28(2,43)23(31)16-36-25(42)19-15-35-21(22-4-3-18-11-17(13-34)14-37-41(18)22)12-20(19)38-30-8-5-29(6-9-30,7-10-30)27-40-39-26(44-27)24(32)33/h3-4,11-12,14-15,23-24,43H,5-10,16H2,1-2H3,(H,35,38)(H,36,42)/t23-,29?,30?/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 608.63 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 146423193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).