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

C25H25FN8O2 — CID 138704438

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(methylamino)-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESCNc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
InChIInChI=1S/C25H25FN8O2/c1-25(2,36)22(26)14-31-24(35)18-13-29-20(9-19(18)33-16-4-7-23(28-3)30-12-16)21-6-5-17-8-15(10-27)11-32-34(17)21/h4-9,11-13,22,36H,14H2,1-3H3,(H,28,30)(H,29,33)(H,31,35)/t22-/m1/s1
InChIKeyQJUIBLNUANACAB-JOCHJYFZSA-N
MW488.53 g/mol
LogP3.29
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(methylamino)-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 138704438) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(methylamino)-3-pyridinyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(methylamino)-3-pyridinyl]amino]pyridine-3-carboxamide
PubChem CID138704438
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(methylamino)-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESCNc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
InChIInChI=1S/C25H25FN8O2/c1-25(2,36)22(26)14-31-24(35)18-13-29-20(9-19(18)33-16-4-7-23(28-3)30-12-16)21-6-5-17-8-15(10-27)11-32-34(17)21/h4-9,11-13,22,36H,14H2,1-3H3,(H,28,30)(H,29,33)(H,31,35)/t22-/m1/s1
InChIKeyQJUIBLNUANACAB-JOCHJYFZSA-N
XLogP3.29
TPSA140.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

Edecesertib
CID 147817927
Sdccggsk-0000274.P001
CID 10272700
3-ethyl-5-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-4-one
CID 71253681
6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341756
(R)-6-(5-Cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(isopropylamino)nicotinamide
CID 118206002
1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 59729297
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
US9586948, Example 18
CID 117872469
US9586948, Example 49
CID 117873045
US10336761, Example 166
CID 126499983
N-[5-cyano-4-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 168298181
4-(((3S,4S)-1-(5-cyanopyridin-2-yl)-4-methylpyrrolidin-3-yl)amino)-6-(1-(2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl)-1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 60194541

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-[[6-(methylamino)-3-pyridinyl]amino]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-[[6-(methylamino)-3-pyridinyl]amino]pyridine-3-carboxamide (CID 138704438) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(methylamino)-3-pyridinyl]amino]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-[[6-(methylamino)-3-pyridinyl]amino]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-[[6-(methylamino)-3-pyridinyl]amino]pyridine-3-carboxamide is CNc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(methylamino)-3-pyridinyl]amino]pyridine-3-carboxamide?
The InChIKey is QJUIBLNUANACAB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-25(2,36)22(26)14-31-24(35)18-13-29-20(9-19(18)33-16-4-7-23(28-3)30-12-16)21-6-5-17-8-15(10-27)11-32-34(17)21/h4-9,11-13,22,36H,14H2,1-3H3,(H,28,30)(H,29,33)(H,31,35)/t22-/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-[[6-(methylamino)-3-pyridinyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(methylamino)-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 488.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 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-[[6-(methylamino)-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).