1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one

C32H37F2N7O4S — CID 90251855

IUPAC1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C32H37F2N7O4S/c1-19-12-21(15-26(35)31(19)45-10-11-46(2,43)44)23-7-8-36-17-28(23)38-32-37-16-22-5-6-27(39-41(22)32)30-24(33)13-20(14-25(30)34)18-40-9-3-4-29(40)42/h5-8,13-14,16-17,19,21,26,31H,3-4,9-12,15,18,35H2,1-2H3,(H,37,38)/t19-,21+,26+,31-/m0/s1
InChIKeyRFZOCWBDGHVCAA-CLRXXCACSA-N
MW653.76 g/mol
LogP4.21
Rot. Bonds10

About 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one

1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one (PubChem CID 90251855) has the molecular formula C32H37F2N7O4S and a molecular weight of 653.76 g/mol. Its IUPAC name is 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
PubChem CID90251855
Molecular FormulaC32H37F2N7O4S
Molecular Weight653.76 g/mol
Exact Mass653.26
IUPAC Name1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C32H37F2N7O4S/c1-19-12-21(15-26(35)31(19)45-10-11-46(2,43)44)23-7-8-36-17-28(23)38-32-37-16-22-5-6-27(39-41(22)32)30-24(33)13-20(14-25(30)34)18-40-9-3-4-29(40)42/h5-8,13-14,16-17,19,21,26,31H,3-4,9-12,15,18,35H2,1-2H3,(H,37,38)/t19-,21+,26+,31-/m0/s1
InChIKeyRFZOCWBDGHVCAA-CLRXXCACSA-N
XLogP4.21
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.76
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one (CID 90251855) is 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one is C[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C[C@@H](N)[C@H]1OCCS(C)(=O)=O.
What is the InChIKey of 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?
The InChIKey is RFZOCWBDGHVCAA-CLRXXCACSA-N. The full InChI is InChI=1S/C32H37F2N7O4S/c1-19-12-21(15-26(35)31(19)45-10-11-46(2,43)44)23-7-8-36-17-28(23)38-32-37-16-22-5-6-27(39-41(22)32)30-24(33)13-20(14-25(30)34)18-40-9-3-4-29(40)42/h5-8,13-14,16-17,19,21,26,31H,3-4,9-12,15,18,35H2,1-2H3,(H,37,38)/t19-,21+,26+,31-/m0/s1.
What are the key properties of 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?
1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one has a molecular weight of 653.76 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 90251855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).