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

C28H29F2N7O — CID 123249362

IUPAC1-[[4-[7-[[4-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
SMILESNC1CCCC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C1
InChIInChI=1S/C28H29F2N7O/c29-22-11-17(16-36-10-2-5-26(36)38)12-23(30)27(22)24-7-6-20-14-33-28(37(20)35-24)34-25-15-32-9-8-21(25)18-3-1-4-19(31)13-18/h6-9,11-12,14-15,18-19H,1-5,10,13,16,31H2,(H,33,34)
InChIKeyHKFLJQDVKKYFCX-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.92
Rot. Bonds6

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

1-[[4-[7-[[4-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one (PubChem CID 123249362) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-[[4-[7-[[4-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[7-[[4-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
PubChem CID123249362
Molecular FormulaC28H29F2N7O
Molecular Weight517.58 g/mol
Exact Mass517.24
IUPAC Name1-[[4-[7-[[4-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
SMILESNC1CCCC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C1
InChIInChI=1S/C28H29F2N7O/c29-22-11-17(16-36-10-2-5-26(36)38)12-23(30)27(22)24-7-6-20-14-33-28(37(20)35-24)34-25-15-32-9-8-21(25)18-3-1-4-19(31)13-18/h6-9,11-12,14-15,18-19H,1-5,10,13,16,31H2,(H,33,34)
InChIKeyHKFLJQDVKKYFCX-UHFFFAOYSA-N
XLogP4.92
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
CID 90252526
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
1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
CID 159594918
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252278
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252050
1-[[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
CID 162117540
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine
CID 123615944
2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol
CID 90252142
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine
CID 90252598
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252013
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123259337
N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
CID 90252613

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[7-[[4-(3-aminocyclohexyl)-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-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one (CID 123249362) is 1-[[4-[7-[[4-(3-aminocyclohexyl)-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-(3-aminocyclohexyl)-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-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one is NC1CCCC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C1.
What is the InChIKey of 1-[[4-[7-[[4-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?
The InChIKey is HKFLJQDVKKYFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O/c29-22-11-17(16-36-10-2-5-26(36)38)12-23(30)27(22)24-7-6-20-14-33-28(37(20)35-24)34-25-15-32-9-8-21(25)18-3-1-4-19(31)13-18/h6-9,11-12,14-15,18-19H,1-5,10,13,16,31H2,(H,33,34).
What are the key properties of 1-[[4-[7-[[4-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?
1-[[4-[7-[[4-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one has a molecular weight of 517.58 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[7-[[4-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 123249362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).