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

C28H29F3N8O3 — CID 146423245

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]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)cc1NC1CCC(c2nnc(C(F)F)o2)CC1
InChIInChI=1S/C28H29F3N8O3/c1-28(2,41)23(29)14-34-25(40)19-13-33-21(22-8-7-18-9-15(11-32)12-35-39(18)22)10-20(19)36-17-5-3-16(4-6-17)26-37-38-27(42-26)24(30)31/h7-10,12-13,16-17,23-24,41H,3-6,14H2,1-2H3,(H,33,36)(H,34,40)/t16?,17?,23-/m1/s1
InChIKeyDTZNDYWLBHDJRU-PVWAMWICSA-N
MW582.59 g/mol
LogP4.57
Rot. Bonds9

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]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]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 146423245) has the molecular formula C28H29F3N8O3 and a molecular weight of 582.59 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]cyclohexyl]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]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID146423245
Molecular FormulaC28H29F3N8O3
Molecular Weight582.59 g/mol
Exact Mass582.23
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]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)cc1NC1CCC(c2nnc(C(F)F)o2)CC1
InChIInChI=1S/C28H29F3N8O3/c1-28(2,41)23(29)14-34-25(40)19-13-33-21(22-8-7-18-9-15(11-32)12-35-39(18)22)10-20(19)36-17-5-3-16(4-6-17)26-37-38-27(42-26)24(30)31/h7-10,12-13,16-17,23-24,41H,3-6,14H2,1-2H3,(H,33,36)(H,34,40)/t16?,17?,23-/m1/s1
InChIKeyDTZNDYWLBHDJRU-PVWAMWICSA-N
XLogP4.57
TPSA154.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.59
LogP ≤ 54.57
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]cyclohexyl]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]cyclohexyl]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]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 146423245) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]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]cyclohexyl]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]cyclohexyl]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)cc1NC1CCC(c2nnc(C(F)F)o2)CC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is DTZNDYWLBHDJRU-PVWAMWICSA-N. The full InChI is InChI=1S/C28H29F3N8O3/c1-28(2,41)23(29)14-34-25(40)19-13-33-21(22-8-7-18-9-15(11-32)12-35-39(18)22)10-20(19)36-17-5-3-16(4-6-17)26-37-38-27(42-26)24(30)31/h7-10,12-13,16-17,23-24,41H,3-6,14H2,1-2H3,(H,33,36)(H,34,40)/t16?,17?,23-/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]cyclohexyl]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]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 582.59 g/mol, XLogP of 4.57, 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]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 146423245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).