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

C27H27FN8O3 — CID 138704309

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)amino]pyridine-3-carboxamide
SMILESCN1CCOc2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cnc21
InChIInChI=1S/C27H27FN8O3/c1-27(2,38)24(28)15-32-26(37)19-14-30-21(22-5-4-18-8-16(11-29)12-33-36(18)22)10-20(19)34-17-9-23-25(31-13-17)35(3)6-7-39-23/h4-5,8-10,12-14,24,38H,6-7,15H2,1-3H3,(H,30,34)(H,32,37)/t24-/m1/s1
InChIKeyODXWAFYCIMHNHT-XMMPIXPASA-N
MW530.56 g/mol
LogP3.07
Rot. Bonds7

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)amino]pyridine-3-carboxamide (PubChem CID 138704309) has the molecular formula C27H27FN8O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)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-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)amino]pyridine-3-carboxamide
PubChem CID138704309
Molecular FormulaC27H27FN8O3
Molecular Weight530.56 g/mol
Exact Mass530.22
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)amino]pyridine-3-carboxamide
SMILESCN1CCOc2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cnc21
InChIInChI=1S/C27H27FN8O3/c1-27(2,38)24(28)15-32-26(37)19-14-30-21(22-5-4-18-8-16(11-29)12-33-36(18)22)10-20(19)34-17-9-23-25(31-13-17)35(3)6-7-39-23/h4-5,8-10,12-14,24,38H,6-7,15H2,1-3H3,(H,30,34)(H,32,37)/t24-/m1/s1
InChIKeyODXWAFYCIMHNHT-XMMPIXPASA-N
XLogP3.07
TPSA140.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)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-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)amino]pyridine-3-carboxamide (CID 138704309) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)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-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)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-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)amino]pyridine-3-carboxamide is CN1CCOc2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cnc21.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)amino]pyridine-3-carboxamide?
The InChIKey is ODXWAFYCIMHNHT-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27FN8O3/c1-27(2,38)24(28)15-32-26(37)19-14-30-21(22-5-4-18-8-16(11-29)12-33-36(18)22)10-20(19)34-17-9-23-25(31-13-17)35(3)6-7-39-23/h4-5,8-10,12-14,24,38H,6-7,15H2,1-3H3,(H,30,34)(H,32,37)/t24-/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-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)amino]pyridine-3-carboxamide has a molecular weight of 530.56 g/mol, XLogP of 3.07, 7 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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).