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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide

C30H34F2N6O2 — CID 160817563

IUPACN-[(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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C(C)(C)O)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C30H34F2N6O2/c1-16-9-18(10-25(33)29(16)36-17(2)39)22-7-8-34-14-19(22)11-27-35-15-21-5-6-26(37-38(21)27)28-23(31)12-20(13-24(28)32)30(3,4)40/h5-8,12-16,18,25,29,40H,9-11,33H2,1-4H3,(H,36,39)/t16-,18+,25+,29-/m0/s1
InChIKeySFCHDWZOJMOVPR-ZCHKEBGUSA-N
MW548.64 g/mol
LogP4.23
Rot. Bonds6

About 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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide

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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide (PubChem CID 160817563) has the molecular formula C30H34F2N6O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide
PubChem CID160817563
Molecular FormulaC30H34F2N6O2
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC NameN-[(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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C(C)(C)O)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C30H34F2N6O2/c1-16-9-18(10-25(33)29(16)36-17(2)39)22-7-8-34-14-19(22)11-27-35-15-21-5-6-26(37-38(21)27)28-23(31)12-20(13-24(28)32)30(3,4)40/h5-8,12-16,18,25,29,40H,9-11,33H2,1-4H3,(H,36,39)/t16-,18+,25+,29-/m0/s1
InChIKeySFCHDWZOJMOVPR-ZCHKEBGUSA-N
XLogP4.23
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide with MolForge

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Related Compounds

methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 158685648
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 158286667
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 162249439
2-[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile
CID 158354135
N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
CID 159054197
(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 158198551
(1R,2R,3S,5R)-5-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-2-methoxy-3-methylcyclohexan-1-amine
CID 148703389
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
(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 158675171
1-[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclobutan-1-ol
CID 157389078
3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
CID 161458413
1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol
CID 157202049

Frequently Asked Questions

What is the IUPAC name of 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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide?
The IUPAC name of 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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide (CID 160817563) is 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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide.
What is the SMILES notation for 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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide?
The canonical SMILES for 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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide is CC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C(C)(C)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-(2-hydroxypropan-2-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide?
The InChIKey is SFCHDWZOJMOVPR-ZCHKEBGUSA-N. The full InChI is InChI=1S/C30H34F2N6O2/c1-16-9-18(10-25(33)29(16)36-17(2)39)22-7-8-34-14-19(22)11-27-35-15-21-5-6-26(37-38(21)27)28-23(31)12-20(13-24(28)32)30(3,4)40/h5-8,12-16,18,25,29,40H,9-11,33H2,1-4H3,(H,36,39)/t16-,18+,25+,29-/m0/s1.
What are the key properties of 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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide?
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]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide has a molecular weight of 548.64 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-hydroxypropan-2-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide is sourced from PubChem (CID 160817563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).