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

C30H26FN7O3 — CID 138703509

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-oxo-1-pyridinyl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C30H26FN7O3/c1-30(2,41)27(31)18-34-29(40)23-17-33-25(26-11-10-22-13-19(15-32)16-35-38(22)26)14-24(23)36-20-6-8-21(9-7-20)37-12-4-3-5-28(37)39/h3-14,16-17,27,41H,18H2,1-2H3,(H,33,36)(H,34,40)/t27-/m1/s1
InChIKeyBFXHBEQRTRHUOL-HHHXNRCGSA-N
MW551.58 g/mol
LogP4.00
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-oxo-1-pyridinyl)anilino]pyridine-3-carboxamide (PubChem CID 138703509) has the molecular formula C30H26FN7O3 and a molecular weight of 551.58 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-oxo-1-pyridinyl)anilino]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-(2-oxo-1-pyridinyl)anilino]pyridine-3-carboxamide
PubChem CID138703509
Molecular FormulaC30H26FN7O3
Molecular Weight551.58 g/mol
Exact Mass551.21
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-oxo-1-pyridinyl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C30H26FN7O3/c1-30(2,41)27(31)18-34-29(40)23-17-33-25(26-11-10-22-13-19(15-32)16-35-38(22)26)14-24(23)36-20-6-8-21(9-7-20)37-12-4-3-5-28(37)39/h3-14,16-17,27,41H,18H2,1-2H3,(H,33,36)(H,34,40)/t27-/m1/s1
InChIKeyBFXHBEQRTRHUOL-HHHXNRCGSA-N
XLogP4.00
TPSA137.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 54.00
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-[4-(2-oxo-1-pyridinyl)anilino]pyridine-3-carboxamide with MolForge

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Related Compounds

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US9951086, Example 20
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7-cyano-4-(ethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide
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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-(2-oxo-1-pyridinyl)anilino]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-(2-oxo-1-pyridinyl)anilino]pyridine-3-carboxamide (CID 138703509) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-oxo-1-pyridinyl)anilino]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-(2-oxo-1-pyridinyl)anilino]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-(2-oxo-1-pyridinyl)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-n2ccccc2=O)cc1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-oxo-1-pyridinyl)anilino]pyridine-3-carboxamide?
The InChIKey is BFXHBEQRTRHUOL-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H26FN7O3/c1-30(2,41)27(31)18-34-29(40)23-17-33-25(26-11-10-22-13-19(15-32)16-35-38(22)26)14-24(23)36-20-6-8-21(9-7-20)37-12-4-3-5-28(37)39/h3-14,16-17,27,41H,18H2,1-2H3,(H,33,36)(H,34,40)/t27-/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-(2-oxo-1-pyridinyl)anilino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-oxo-1-pyridinyl)anilino]pyridine-3-carboxamide has a molecular weight of 551.58 g/mol, XLogP of 4.00, 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-[4-(2-oxo-1-pyridinyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138703509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).