6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C26H25FN8O3 — CID 138704543

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc2c(c1)OCCN2
InChIInChI=1S/C26H25FN8O3/c1-26(2,37)23(27)14-32-25(36)18-13-30-20(21-4-3-17-7-15(10-28)11-33-35(17)21)9-19(18)34-16-8-22-24(31-12-16)29-5-6-38-22/h3-4,7-9,11-13,23,37H,5-6,14H2,1-2H3,(H,29,31)(H,30,34)(H,32,36)/t23-/m1/s1
InChIKeyKMKOIBDOURWTRB-HSZRJFAPSA-N
MW516.54 g/mol
LogP3.05
Rot. Bonds7

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138704543) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138704543
Molecular FormulaC26H25FN8O3
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc2c(c1)OCCN2
InChIInChI=1S/C26H25FN8O3/c1-26(2,37)23(27)14-32-25(36)18-13-30-20(21-4-3-17-7-15(10-28)11-33-35(17)21)9-19(18)34-16-8-22-24(31-12-16)29-5-6-38-22/h3-4,7-9,11-13,23,37H,5-6,14H2,1-2H3,(H,29,31)(H,30,34)(H,32,36)/t23-/m1/s1
InChIKeyKMKOIBDOURWTRB-HSZRJFAPSA-N
XLogP3.05
TPSA149.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138704543) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-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)cc1Nc1cnc2c(c1)OCCN2.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is KMKOIBDOURWTRB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25FN8O3/c1-26(2,37)23(27)14-32-25(36)18-13-30-20(21-4-3-17-7-15(10-28)11-33-35(17)21)9-19(18)34-16-8-22-24(31-12-16)29-5-6-38-22/h3-4,7-9,11-13,23,37H,5-6,14H2,1-2H3,(H,29,31)(H,30,34)(H,32,36)/t23-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).