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

C28H30F3N9O2 — CID 146389725

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
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn(C(F)F)nn2)CC1
InChIInChI=1S/C28H30F3N9O2/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/h7-10,12-13,15,17-18,25,27,42H,3-6,14H2,1-2H3,(H,33,36)(H,34,41)/t17?,18?,25-/m1/s1
InChIKeyAOPCZLFFVYSKHE-ZQYQLRQTSA-N
MW581.60 g/mol
LogP4.23
Rot. Bonds9

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-[1-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 146389725) has the molecular formula C28H30F3N9O2 and a molecular weight of 581.60 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.

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
PubChem CID146389725
Molecular FormulaC28H30F3N9O2
Molecular Weight581.60 g/mol
Exact Mass581.25
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
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn(C(F)F)nn2)CC1
InChIInChI=1S/C28H30F3N9O2/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/h7-10,12-13,15,17-18,25,27,42H,3-6,14H2,1-2H3,(H,33,36)(H,34,41)/t17?,18?,25-/m1/s1
InChIKeyAOPCZLFFVYSKHE-ZQYQLRQTSA-N
XLogP4.23
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

Edecesertib
CID 147817927
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
1-[7-(benzotriazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]ethane-1,2-dione
CID 71518047
1-propan-2-yl-1'-(1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 67204380
N-[2-fluoro-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283371

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?
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 (CID 146389725) 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.
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?
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 is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cn(C(F)F)nn2)CC1.
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?
The InChIKey is AOPCZLFFVYSKHE-ZQYQLRQTSA-N. The full InChI is InChI=1S/C28H30F3N9O2/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/h7-10,12-13,15,17-18,25,27,42H,3-6,14H2,1-2H3,(H,33,36)(H,34,41)/t17?,18?,25-/m1/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-[1-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 581.60 g/mol, XLogP of 4.23, 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-[1-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 146389725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).