N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide

C28H31F2N7O3S — CID 90252445

IUPACN-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(S(C)(=O)=O)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C28H31F2N7O3S/c1-15-9-17(10-23(31)27(15)36(3)16(2)38)20-7-8-32-14-25(20)34-28-33-13-18-5-6-24(35-37(18)28)26-21(29)11-19(12-22(26)30)41(4,39)40/h5-8,11-15,17,23,27H,9-10,31H2,1-4H3,(H,33,34)/t15-,17+,23+,27-/m0/s1
InChIKeyWTZMQAQXMCFVQJ-YHRMMRAHSA-N
MW583.67 g/mol
LogP3.90
Rot. Bonds6

About N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide

N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide (PubChem CID 90252445) has the molecular formula C28H31F2N7O3S and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
PubChem CID90252445
Molecular FormulaC28H31F2N7O3S
Molecular Weight583.67 g/mol
Exact Mass583.22
IUPAC NameN-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(S(C)(=O)=O)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C28H31F2N7O3S/c1-15-9-17(10-23(31)27(15)36(3)16(2)38)20-7-8-32-14-25(20)34-28-33-13-18-5-6-24(35-37(18)28)26-21(29)11-19(12-22(26)30)41(4,39)40/h5-8,11-15,17,23,27H,9-10,31H2,1-4H3,(H,33,34)/t15-,17+,23+,27-/m0/s1
InChIKeyWTZMQAQXMCFVQJ-YHRMMRAHSA-N
XLogP3.90
TPSA135.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
CID 90252461
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
CID 90252610
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
N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-amine
CID 123861989
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate
CID 90252125
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
methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 137029751
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 90251862
(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 90251946
N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine
CID 123755248
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 90251858
N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 123526898

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
The IUPAC name of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide (CID 90252445) is N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide.
What is the SMILES notation for N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
The canonical SMILES for N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide is CC(=O)N(C)[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(S(C)(=O)=O)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
The InChIKey is WTZMQAQXMCFVQJ-YHRMMRAHSA-N. The full InChI is InChI=1S/C28H31F2N7O3S/c1-15-9-17(10-23(31)27(15)36(3)16(2)38)20-7-8-32-14-25(20)34-28-33-13-18-5-6-24(35-37(18)28)26-21(29)11-19(12-22(26)30)41(4,39)40/h5-8,11-15,17,23,27H,9-10,31H2,1-4H3,(H,33,34)/t15-,17+,23+,27-/m0/s1.
What are the key properties of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide has a molecular weight of 583.67 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide is sourced from PubChem (CID 90252445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).