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

C26H30FN7O3 — CID 138704300

IUPAC4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1
InChIInChI=1S/C26H30FN7O3/c1-15(35)32-17-4-5-18(9-17)33-21-10-22(23-7-6-19-8-16(11-28)12-31-34(19)23)29-13-20(21)25(36)30-14-24(27)26(2,3)37/h6-8,10,12-13,17-18,24,37H,4-5,9,14H2,1-3H3,(H,29,33)(H,30,36)(H,32,35)/t17-,18-,24?/m1/s1
InChIKeyDXPQTAIORZZLSV-HPGOHTHCSA-N
MW507.57 g/mol
LogP2.58
Rot. Bonds8

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

4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 138704300) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
PubChem CID138704300
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1
InChIInChI=1S/C26H30FN7O3/c1-15(35)32-17-4-5-18(9-17)33-21-10-22(23-7-6-19-8-16(11-28)12-31-34(19)23)29-13-20(21)25(36)30-14-24(27)26(2,3)37/h6-8,10,12-13,17-18,24,37H,4-5,9,14H2,1-3H3,(H,29,33)(H,30,36)(H,32,35)/t17-,18-,24?/m1/s1
InChIKeyDXPQTAIORZZLSV-HPGOHTHCSA-N
XLogP2.58
TPSA144.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 138704300) is 4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(=O)N[C@@H]1CC[C@@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1.
What is the InChIKey of 4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The InChIKey is DXPQTAIORZZLSV-HPGOHTHCSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-15(35)32-17-4-5-18(9-17)33-21-10-22(23-7-6-19-8-16(11-28)12-31-34(19)23)29-13-20(21)25(36)30-14-24(27)26(2,3)37/h6-8,10,12-13,17-18,24,37H,4-5,9,14H2,1-3H3,(H,29,33)(H,30,36)(H,32,35)/t17-,18-,24?/m1/s1.
What are the key properties of 4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 2.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R)-3-acetamidocyclopentyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 138704300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).