6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane

C57H64F6IN15O4 — CID 158085243

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane
SMILESC.C#CC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn(C(F)F)nn2)CC1.FC(F)I
InChIInChI=1S/C28H30F3N9O2.C27H29FN6O2.CHF2I.CH4/c1-28(2,42)25(29)14-34-26(41)20-13-33-22(24-8-7-19-9-16(11-32)12-35-40(19)24)10-21(20)36-18-5-3-17(4-6-18)23-15-39(27(30)31)38-37-23;1-4-17-5-7-19(8-6-17)33-22-12-23(24-10-9-20-11-18(13-29)14-32-34(20)24)30-15-21(22)26(35)31-16-25(28)27(2,3)36;2-1(3)4;/h7-10,12-13,15,17-18,25,27,42H,3-6,14H2,1-2H3,(H,33,36)(H,34,41);1,9-12,14-15,17,19,25,36H,5-8,16H2,2-3H3,(H,30,33)(H,31,35);1H;1H4/t17?,18?,25-;17?,19?,25-;;/m11../s1
InChIKeyFNKXFYKXOUMXFM-PQRBKCKKSA-N
MW1264.13 g/mol
LogP10.22
Rot. Bonds16

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane (PubChem CID 158085243) has the molecular formula C57H64F6IN15O4 and a molecular weight of 1264.13 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane
PubChem CID158085243
Molecular FormulaC57H64F6IN15O4
Molecular Weight1264.13 g/mol
Exact Mass1263.42
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane
SMILESC.C#CC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn(C(F)F)nn2)CC1.FC(F)I
InChIInChI=1S/C28H30F3N9O2.C27H29FN6O2.CHF2I.CH4/c1-28(2,42)25(29)14-34-26(41)20-13-33-22(24-8-7-19-9-16(11-32)12-35-40(19)24)10-21(20)36-18-5-3-17(4-6-18)23-15-39(27(30)31)38-37-23;1-4-17-5-7-19(8-6-17)33-22-12-23(24-10-9-20-11-18(13-29)14-32-34(20)24)30-15-21(22)26(35)31-16-25(28)27(2,3)36;2-1(3)4;/h7-10,12-13,15,17-18,25,27,42H,3-6,14H2,1-2H3,(H,33,36)(H,34,41);1,9-12,14-15,17,19,25,36H,5-8,16H2,2-3H3,(H,30,33)(H,31,35);1H;1H4/t17?,18?,25-;17?,19?,25-;;/m11../s1
InChIKeyFNKXFYKXOUMXFM-PQRBKCKKSA-N
XLogP10.22
TPSA261.39 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001264.13
LogP ≤ 510.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane (CID 158085243) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane is C.C#CC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn(C(F)F)nn2)CC1.FC(F)I.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane?
The InChIKey is FNKXFYKXOUMXFM-PQRBKCKKSA-N. The full InChI is InChI=1S/C28H30F3N9O2.C27H29FN6O2.CHF2I.CH4/c1-28(2,42)25(29)14-34-26(41)20-13-33-22(24-8-7-19-9-16(11-32)12-35-40(19)24)10-21(20)36-18-5-3-17(4-6-18)23-15-39(27(30)31)38-37-23;1-4-17-5-7-19(8-6-17)33-22-12-23(24-10-9-20-11-18(13-29)14-32-34(20)24)30-15-21(22)26(35)31-16-25(28)27(2,3)36;2-1(3)4;/h7-10,12-13,15,17-18,25,27,42H,3-6,14H2,1-2H3,(H,33,36)(H,34,41);1,9-12,14-15,17,19,25,36H,5-8,16H2,2-3H3,(H,30,33)(H,31,35);1H;1H4/t17?,18?,25-;17?,19?,25-;;/m11../s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane has a molecular weight of 1264.13 g/mol, XLogP of 10.22, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-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-ethynylcyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;difluoro(iodo)methane;methane is sourced from PubChem (CID 158085243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).