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

C31H35F2N7O2 — CID 90251858

IUPACN-[(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
SMILESCC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H35F2N7O2/c1-17-11-19(12-25(34)29(17)37-18(2)41)22-7-10-35-16-27(22)38-30-36-15-21-5-6-26(39-40(21)30)28-23(32)13-20(14-24(28)33)31(42)8-3-4-9-31/h5-7,10,13-17,19,25,29,42H,3-4,8-9,11-12,34H2,1-2H3,(H,36,38)(H,37,41)/t17-,19+,25+,29-/m0/s1
InChIKeyJDLPFHIJSAQSRW-FRIRIPOHSA-N
MW575.66 g/mol
LogP4.92
Rot. Bonds6

About 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

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 (PubChem CID 90251858) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID90251858
Molecular FormulaC31H35F2N7O2
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H35F2N7O2/c1-17-11-19(12-25(34)29(17)37-18(2)41)22-7-10-35-16-27(22)38-30-36-15-21-5-6-26(39-40(21)30)28-23(32)13-20(14-24(28)33)31(42)8-3-4-9-31/h5-7,10,13-17,19,25,29,42H,3-4,8-9,11-12,34H2,1-2H3,(H,36,38)(H,37,41)/t17-,19+,25+,29-/m0/s1
InChIKeyJDLPFHIJSAQSRW-FRIRIPOHSA-N
XLogP4.92
TPSA130.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 123954580
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
3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile
CID 123987997
N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123853446
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 90252477
4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol
CID 90252589
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
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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)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-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide?
The InChIKey is JDLPFHIJSAQSRW-FRIRIPOHSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-17-11-19(12-25(34)29(17)37-18(2)41)22-7-10-35-16-27(22)38-30-36-15-21-5-6-26(39-40(21)30)28-23(32)13-20(14-24(28)33)31(42)8-3-4-9-31/h5-7,10,13-17,19,25,29,42H,3-4,8-9,11-12,34H2,1-2H3,(H,36,38)(H,37,41)/t17-,19+,25+,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 575.66 g/mol, XLogP of 4.92, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide is sourced from PubChem (CID 90251858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).