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

C23H20ClFN8O2 — CID 135307968

IUPAC4-[(5-chloropyrazin-2-yl)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)cc1Nc1cnc(Cl)cn1
InChIInChI=1S/C23H20ClFN8O2/c1-23(2,35)19(25)10-30-22(34)15-9-27-17(6-16(15)32-21-12-28-20(24)11-29-21)18-4-3-14-5-13(7-26)8-31-33(14)18/h3-6,8-9,11-12,19,35H,10H2,1-2H3,(H,30,34)(H,27,29,32)/t19-/m1/s1
InChIKeyFNUYUHBLODWUON-LJQANCHMSA-N
MW494.92 g/mol
LogP3.29
Rot. Bonds7

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

4-[(5-chloropyrazin-2-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 135307968) has the molecular formula C23H20ClFN8O2 and a molecular weight of 494.92 g/mol. Its IUPAC name is 4-[(5-chloropyrazin-2-yl)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-chloropyrazin-2-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID135307968
Molecular FormulaC23H20ClFN8O2
Molecular Weight494.92 g/mol
Exact Mass494.14
IUPAC Name4-[(5-chloropyrazin-2-yl)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)cc1Nc1cnc(Cl)cn1
InChIInChI=1S/C23H20ClFN8O2/c1-23(2,35)19(25)10-30-22(34)15-9-27-17(6-16(15)32-21-12-28-20(24)11-29-21)18-4-3-14-5-13(7-26)8-31-33(14)18/h3-6,8-9,11-12,19,35H,10H2,1-2H3,(H,30,34)(H,27,29,32)/t19-/m1/s1
InChIKeyFNUYUHBLODWUON-LJQANCHMSA-N
XLogP3.29
TPSA141.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.92
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(5-chloropyrazin-2-yl)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
CID 147817927
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
3-Ethyl-5-[1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridin-6-yl]pyrimidin-4-one
CID 89914519
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(3-fluoropyrazolo[1,5-a]pyridin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 90155047
4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937361
4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937370
5-chloro-N-[6-[2-(methylamino)propanoylamino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-2-pyridinyl]pyridine-2-carboxamide
CID 117902756
5-chloro-N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(methylamino)propanoylamino]-2-pyridinyl]pyridine-2-carboxamide
CID 117914853
US10618903, Example 232
CID 124157800
US10618903, Example 262
CID 124157810
US10618903, Example 48
CID 124157816

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloropyrazin-2-yl)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-chloropyrazin-2-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 135307968) is 4-[(5-chloropyrazin-2-yl)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-chloropyrazin-2-yl)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-chloropyrazin-2-yl)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)cc1Nc1cnc(Cl)cn1.
What is the InChIKey of 4-[(5-chloropyrazin-2-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is FNUYUHBLODWUON-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20ClFN8O2/c1-23(2,35)19(25)10-30-22(34)15-9-27-17(6-16(15)32-21-12-28-20(24)11-29-21)18-4-3-14-5-13(7-26)8-31-33(14)18/h3-6,8-9,11-12,19,35H,10H2,1-2H3,(H,30,34)(H,27,29,32)/t19-/m1/s1.
What are the key properties of 4-[(5-chloropyrazin-2-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[(5-chloropyrazin-2-yl)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 494.92 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloropyrazin-2-yl)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 135307968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).