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

C26H31FN6O4S — CID 135307973

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C26H31FN6O4S/c1-26(2,35)24(27)15-30-25(34)20-14-29-22(23-8-7-18-9-16(12-28)13-31-33(18)23)11-21(20)32-17-5-4-6-19(10-17)38(3,36)37/h7-9,11,13-14,17,19,24,35H,4-6,10,15H2,1-3H3,(H,29,32)(H,30,34)/t17?,19?,24-/m1/s1
InChIKeyQQAWPRAHDYTXJD-VWLBVBLESA-N
MW542.64 g/mol
LogP2.87
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide (PubChem CID 135307973) has the molecular formula C26H31FN6O4S and a molecular weight of 542.64 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide
PubChem CID135307973
Molecular FormulaC26H31FN6O4S
Molecular Weight542.64 g/mol
Exact Mass542.21
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C26H31FN6O4S/c1-26(2,35)24(27)15-30-25(34)20-14-29-22(23-8-7-18-9-16(12-28)13-31-33(18)23)11-21(20)32-17-5-4-6-19(10-17)38(3,36)37/h7-9,11,13-14,17,19,24,35H,4-6,10,15H2,1-3H3,(H,29,32)(H,30,34)/t17?,19?,24-/m1/s1
InChIKeyQQAWPRAHDYTXJD-VWLBVBLESA-N
XLogP2.87
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide (CID 135307973) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide?
The InChIKey is QQAWPRAHDYTXJD-VWLBVBLESA-N. The full InChI is InChI=1S/C26H31FN6O4S/c1-26(2,35)24(27)15-30-25(34)20-14-29-22(23-8-7-18-9-16(12-28)13-31-33(18)23)11-21(20)32-17-5-4-6-19(10-17)38(3,36)37/h7-9,11,13-14,17,19,24,35H,4-6,10,15H2,1-3H3,(H,29,32)(H,30,34)/t17?,19?,24-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methylsulfonylcyclohexyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 135307973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).