N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide

C21H27FN6O3 — CID 139508069

IUPACN-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCOc1ccc2ncc(-c3cc(NC(C)C)c(C(=O)NCC(F)C(C)(C)O)cn3)n2n1
InChIInChI=1S/C21H27FN6O3/c1-12(2)26-14-8-15(16-10-24-18-6-7-19(31-5)27-28(16)18)23-9-13(14)20(29)25-11-17(22)21(3,4)30/h6-10,12,17,30H,11H2,1-5H3,(H,23,26)(H,25,29)
InChIKeyNRCVGKOLPNZBGV-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.46
Rot. Bonds8

About N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide

N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 139508069) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID139508069
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC NameN-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCOc1ccc2ncc(-c3cc(NC(C)C)c(C(=O)NCC(F)C(C)(C)O)cn3)n2n1
InChIInChI=1S/C21H27FN6O3/c1-12(2)26-14-8-15(16-10-24-18-6-7-19(31-5)27-28(16)18)23-9-13(14)20(29)25-11-17(22)21(3,4)30/h6-10,12,17,30H,11H2,1-5H3,(H,23,26)(H,25,29)
InChIKeyNRCVGKOLPNZBGV-UHFFFAOYSA-N
XLogP2.46
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(7-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 139508241
6-(7-cyanoimidazo[1,2-b]pyridazin-3-yl)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 139508280
6-[6-[[1-(2-ethylcyclobutyl)-2-hydroxyethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 146415779
N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide
CID 138703426
6-(7-cyanoimidazo[1,2-b]pyridazin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1-fluoropropan-2-ylamino)pyridine-3-carboxamide
CID 139508227
6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 139316109
4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 147817927
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-methoxypyrimidin-4-yl)amino]pyridine-3-carboxamide
CID 138704328
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 138703445
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methoxy-2-pyridinyl)amino]pyridine-3-carboxamide
CID 138704126
6-(7-chloroimidazo[1,2-b]pyridazin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(3-fluoropropyl)pyrazol-4-yl]amino]pyridine-3-carboxamide
CID 139508168
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 138704348

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 139508069) is N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide is COc1ccc2ncc(-c3cc(NC(C)C)c(C(=O)NCC(F)C(C)(C)O)cn3)n2n1.
What is the InChIKey of N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is NRCVGKOLPNZBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-12(2)26-14-8-15(16-10-24-18-6-7-19(31-5)27-28(16)18)23-9-13(14)20(29)25-11-17(22)21(3,4)30/h6-10,12,17,30H,11H2,1-5H3,(H,23,26)(H,25,29).
What are the key properties of N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 139508069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).