6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine

C22H23F3N6O — CID 170631281

IUPAC6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine
SMILESCOc1cc2ncc(-c3nc(NC4CNCC[C@@H]4F)c(F)cc3F)n2nc1C12CC(C1)C2
InChIInChI=1S/C22H23F3N6O/c1-32-17-5-18-27-10-16(31(18)30-20(17)22-6-11(7-22)8-22)19-13(24)4-14(25)21(29-19)28-15-9-26-3-2-12(15)23/h4-5,10-12,15,26H,2-3,6-9H2,1H3,(H,28,29)/t11?,12-,15?,22?/m0/s1
InChIKeyKXNCIIGNCGYZOS-LGAXNHCHSA-N
MW444.46 g/mol
LogP3.24
Rot. Bonds5

About 6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine

6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine (PubChem CID 170631281) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine
PubChem CID170631281
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine
SMILESCOc1cc2ncc(-c3nc(NC4CNCC[C@@H]4F)c(F)cc3F)n2nc1C12CC(C1)C2
InChIInChI=1S/C22H23F3N6O/c1-32-17-5-18-27-10-16(31(18)30-20(17)22-6-11(7-22)8-22)19-13(24)4-14(25)21(29-19)28-15-9-26-3-2-12(15)23/h4-5,10-12,15,26H,2-3,6-9H2,1H3,(H,28,29)/t11?,12-,15?,22?/m0/s1
InChIKeyKXNCIIGNCGYZOS-LGAXNHCHSA-N
XLogP3.24
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine with MolForge

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Related Compounds

6-(6-cyclohexyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-3,5-difluoro-N-(4-fluoropiperidin-3-yl)pyridin-2-amine
CID 170630933
(2S)-2-[3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]-1,1,1-trifluoropropan-2-ol
CID 177159627
6-(6-cyclopentyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-3,5-difluoro-N-(4-fluoropyrrolidin-3-yl)pyridin-2-amine
CID 170630869
6-(6-cyclopentyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-3,5-difluoro-N-[(3R,4R)-4-fluoropyrrolidin-3-yl]pyridin-2-amine
CID 170630965
6-(6-cyclohexyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-3,5-difluoro-N-(4-fluoropyrrolidin-3-yl)pyridin-2-amine
CID 170630960
5-fluoro-2-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile
CID 177159618
2-[3-[3,5-difluoro-6-[(4-fluoropyrrolidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]-1,1,1-trifluoropropan-2-ol
CID 170631006
6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-3,5-difluoro-N-[(2R,3R)-2-methylpiperidin-3-yl]pyridin-2-amine
CID 177159350
6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-3,5-difluoro-N-(2-methylpiperidin-3-yl)pyridin-2-amine;ethane
CID 177159503
2-[3-[3,5-difluoro-6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]propan-2-ol
CID 167137149
3,5-difluoro-N-(4-fluoropiperidin-3-yl)-6-[7-(5-methyl-1H-imidazol-2-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine
CID 170102123
6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-(5,5-difluoropiperidin-3-yl)-3,5-difluoropyridin-2-amine
CID 177159288

Frequently Asked Questions

What is the IUPAC name of 6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine?
The IUPAC name of 6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine (CID 170631281) is 6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine?
The canonical SMILES for 6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine is COc1cc2ncc(-c3nc(NC4CNCC[C@@H]4F)c(F)cc3F)n2nc1C12CC(C1)C2.
What is the InChIKey of 6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine?
The InChIKey is KXNCIIGNCGYZOS-LGAXNHCHSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-32-17-5-18-27-10-16(31(18)30-20(17)22-6-11(7-22)8-22)19-13(24)4-14(25)21(29-19)28-15-9-26-3-2-12(15)23/h4-5,10-12,15,26H,2-3,6-9H2,1H3,(H,28,29)/t11?,12-,15?,22?/m0/s1.
What are the key properties of 6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine?
6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine has a molecular weight of 444.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(1-bicyclo[1.1.1]pentanyl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-3,5-difluoro-N-[(4S)-4-fluoropiperidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 170631281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).