4-[(5-cyano-2-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C25H21FN8O2 — CID 138703449

IUPAC4-[(5-cyano-2-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(C#N)cn1
InChIInChI=1S/C25H21FN8O2/c1-25(2,36)22(26)14-31-24(35)18-13-29-20(8-19(18)33-23-6-3-15(9-27)11-30-23)21-5-4-17-7-16(10-28)12-32-34(17)21/h3-8,11-13,22,36H,14H2,1-2H3,(H,31,35)(H,29,30,33)/t22-/m1/s1
InChIKeySDKQRXRELGICPA-JOCHJYFZSA-N
MW484.50 g/mol
LogP3.12
Rot. Bonds7

About 4-[(5-cyano-2-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[(5-cyano-2-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703449) has the molecular formula C25H21FN8O2 and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[(5-cyano-2-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-[(5-cyano-2-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703449
Molecular FormulaC25H21FN8O2
Molecular Weight484.50 g/mol
Exact Mass484.18
IUPAC Name4-[(5-cyano-2-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(C#N)cn1
InChIInChI=1S/C25H21FN8O2/c1-25(2,36)22(26)14-31-24(35)18-13-29-20(8-19(18)33-23-6-3-15(9-27)11-30-23)21-5-4-17-7-16(10-28)12-32-34(17)21/h3-8,11-13,22,36H,14H2,1-2H3,(H,31,35)(H,29,30,33)/t22-/m1/s1
InChIKeySDKQRXRELGICPA-JOCHJYFZSA-N
XLogP3.12
TPSA152.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(5-cyano-2-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

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Related Compounds

Edecesertib
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Sdccggsk-0000274.P001
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CID 118341355
6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
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N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-(pyrazolo[1,5-a]pyridin-5-ylamino)pyridine-3-carboxamide
CID 90155042
US10336761, Example 166
CID 126499983
4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 130271687
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CID 168298181

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-2-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-[(5-cyano-2-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703449) is 4-[(5-cyano-2-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-[(5-cyano-2-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-[(5-cyano-2-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(C#N)cn1.
What is the InChIKey of 4-[(5-cyano-2-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 SDKQRXRELGICPA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21FN8O2/c1-25(2,36)22(26)14-31-24(35)18-13-29-20(8-19(18)33-23-6-3-15(9-27)11-30-23)21-5-4-17-7-16(10-28)12-32-34(17)21/h3-8,11-13,22,36H,14H2,1-2H3,(H,31,35)(H,29,30,33)/t22-/m1/s1.
What are the key properties of 4-[(5-cyano-2-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[(5-cyano-2-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 484.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-2-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 138703449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).