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

C26H28F2N6O2S — CID 90252598

IUPACN-[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
SMILESCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@@H](S(C)(=O)=O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C26H28F2N6O2S/c1-14-8-19(27)24(20(28)9-14)22-5-4-17-12-31-26(34(17)33-22)32-23-13-30-7-6-18(23)16-10-15(2)25(21(29)11-16)37(3,35)36/h4-9,12-13,15-16,21,25H,10-11,29H2,1-3H3,(H,31,32)/t15-,16+,21+,25-/m0/s1
InChIKeyUIOVGDVEEUNHJM-CSMVMILBSA-N
MW526.61 g/mol
LogP4.38
Rot. Bonds5

About 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

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 (PubChem CID 90252598) has the molecular formula C26H28F2N6O2S and a molecular weight of 526.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID90252598
Molecular FormulaC26H28F2N6O2S
Molecular Weight526.61 g/mol
Exact Mass526.20
IUPAC NameN-[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
SMILESCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@@H](S(C)(=O)=O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C26H28F2N6O2S/c1-14-8-19(27)24(20(28)9-14)22-5-4-17-12-31-26(34(17)33-22)32-23-13-30-7-6-18(23)16-10-15(2)25(21(29)11-16)37(3,35)36/h4-9,12-13,15-16,21,25H,10-11,29H2,1-3H3,(H,31,32)/t15-,16+,21+,25-/m0/s1
InChIKeyUIOVGDVEEUNHJM-CSMVMILBSA-N
XLogP4.38
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@@H](S(C)(=O)=O)[C@@H](C)C4)n3n2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is UIOVGDVEEUNHJM-CSMVMILBSA-N. The full InChI is InChI=1S/C26H28F2N6O2S/c1-14-8-19(27)24(20(28)9-14)22-5-4-17-12-31-26(34(17)33-22)32-23-13-30-7-6-18(23)16-10-15(2)25(21(29)11-16)37(3,35)36/h4-9,12-13,15-16,21,25H,10-11,29H2,1-3H3,(H,31,32)/t15-,16+,21+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 526.61 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90252598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).