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

C26H25FN8O3 — CID 138703431

IUPAC4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
InChIInChI=1S/C26H25FN8O3/c1-15(36)33-24-7-4-17(12-30-24)34-20-9-21(22-6-5-18-8-16(10-28)11-32-35(18)22)29-13-19(20)25(37)31-14-23(27)26(2,3)38/h4-9,11-13,23,38H,14H2,1-3H3,(H,29,34)(H,31,37)(H,30,33,36)/t23-/m1/s1
InChIKeyPZWAKXMPFXYJGX-HSZRJFAPSA-N
MW516.54 g/mol
LogP3.20
Rot. Bonds8

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

4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703431) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703431
Molecular FormulaC26H25FN8O3
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
InChIInChI=1S/C26H25FN8O3/c1-15(36)33-24-7-4-17(12-30-24)34-20-9-21(22-6-5-18-8-16(10-28)11-32-35(18)22)29-13-19(20)25(37)31-14-23(27)26(2,3)38/h4-9,11-13,23,38H,14H2,1-3H3,(H,29,34)(H,31,37)(H,30,33,36)/t23-/m1/s1
InChIKeyPZWAKXMPFXYJGX-HSZRJFAPSA-N
XLogP3.20
TPSA157.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703431) is 4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(=O)Nc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1.
What is the InChIKey of 4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is PZWAKXMPFXYJGX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25FN8O3/c1-15(36)33-24-7-4-17(12-30-24)34-20-9-21(22-6-5-18-8-16(10-28)11-32-35(18)22)29-13-19(20)25(37)31-14-23(27)26(2,3)38/h4-9,11-13,23,38H,14H2,1-3H3,(H,29,34)(H,31,37)(H,30,33,36)/t23-/m1/s1.
What are the key properties of 4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-acetamido-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).