1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone

C22H22F2N2O2 — CID 162077679

IUPAC1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone
SMILESO=C(C[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(F)cc2F)c2cccnn12
InChIInChI=1S/C22H22F2N2O2/c23-17-8-7-14(18(24)13-17)10-16-11-20(26-19(16)5-3-9-25-26)22(28)12-15-4-1-2-6-21(15)27/h3,5,7-9,11,13,15,21,27H,1-2,4,6,10,12H2/t15-,21+/m1/s1
InChIKeyZBXNQMCGLFDPGY-VFNWGFHPSA-N
MW384.43 g/mol
LogP4.33
Rot. Bonds5

About 1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone

1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone (PubChem CID 162077679) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone
PubChem CID162077679
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone
SMILESO=C(C[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(F)cc2F)c2cccnn12
InChIInChI=1S/C22H22F2N2O2/c23-17-8-7-14(18(24)13-17)10-16-11-20(26-19(16)5-3-9-25-26)22(28)12-15-4-1-2-6-21(15)27/h3,5,7-9,11,13,15,21,27H,1-2,4,6,10,12H2/t15-,21+/m1/s1
InChIKeyZBXNQMCGLFDPGY-VFNWGFHPSA-N
XLogP4.33
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone
CID 161155664
5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 155012518
1-(2,4-difluorophenyl)-N-[3-(2-hydroxycyclohexyl)propyl]methanesulfonamide
CID 84599149
1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone
CID 157453371
2,4-difluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 64928717
1-cycloheptyl-3-(2,4-difluorophenyl)propan-2-one
CID 114458081
1-cyclopentyl-N-[(2,4-difluorophenyl)methyl]methanamine
CID 43317286
2-(2,4-difluorophenyl)-1-pyrazolo[1,5-a]pyridin-3-ylethanone
CID 103124128
(3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide
CID 126542475
1-cyclopropyl-2-(2,4-difluorophenyl)ethanone
CID 23138773
2-(2,4-difluorophenyl)-N-(2-pyrazol-1-ylpyrimidin-5-yl)acetamide
CID 122300328
4-cyclopentyl-2-[(2,4-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 136729559

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone?
The IUPAC name of 1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone (CID 162077679) is 1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone.
What is the SMILES notation for 1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone?
The canonical SMILES for 1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone is O=C(C[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(F)cc2F)c2cccnn12.
What is the InChIKey of 1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone?
The InChIKey is ZBXNQMCGLFDPGY-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c23-17-8-7-14(18(24)13-17)10-16-11-20(26-19(16)5-3-9-25-26)22(28)12-15-4-1-2-6-21(15)27/h3,5,7-9,11,13,15,21,27H,1-2,4,6,10,12H2/t15-,21+/m1/s1.
What are the key properties of 1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone?
1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone has a molecular weight of 384.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone is sourced from PubChem (CID 162077679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).