6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide

C27H31FN6O3 — CID 138703372

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC2(CC1)COC2
InChIInChI=1S/C27H31FN6O3/c1-26(2,36)24(28)14-31-25(35)20-13-30-22(23-4-3-19-9-17(11-29)12-32-34(19)23)10-21(20)33-18-5-7-27(8-6-18)15-37-16-27/h3-4,9-10,12-13,18,24,36H,5-8,14-16H2,1-2H3,(H,30,33)(H,31,35)/t24-/m1/s1
InChIKeyBBESVEVFBXRLSW-XMMPIXPASA-N
MW506.58 g/mol
LogP3.48
Rot. Bonds7

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide (PubChem CID 138703372) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide
PubChem CID138703372
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC2(CC1)COC2
InChIInChI=1S/C27H31FN6O3/c1-26(2,36)24(28)14-31-25(35)20-13-30-22(23-4-3-19-9-17(11-29)12-32-34(19)23)10-21(20)33-18-5-7-27(8-6-18)15-37-16-27/h3-4,9-10,12-13,18,24,36H,5-8,14-16H2,1-2H3,(H,30,33)(H,31,35)/t24-/m1/s1
InChIKeyBBESVEVFBXRLSW-XMMPIXPASA-N
XLogP3.48
TPSA124.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-oxaspiro[3.5]nonan-7-ylamino)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-(2-oxaspiro[3.5]nonan-7-ylamino)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-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide (CID 138703372) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-oxaspiro[3.5]nonan-7-ylamino)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-(2-oxaspiro[3.5]nonan-7-ylamino)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-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC2(CC1)COC2.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide?
The InChIKey is BBESVEVFBXRLSW-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-26(2,36)24(28)14-31-25(35)20-13-30-22(23-4-3-19-9-17(11-29)12-32-34(19)23)10-21(20)33-18-5-7-27(8-6-18)15-37-16-27/h3-4,9-10,12-13,18,24,36H,5-8,14-16H2,1-2H3,(H,30,33)(H,31,35)/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-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide has a molecular weight of 506.58 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-oxaspiro[3.5]nonan-7-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138703372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).