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

C30H36F2N8O2 — CID 90252021

IUPACN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC(C)C)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C30H36F2N8O2/c1-17(2)42-16-20-10-22(31)28(23(32)11-20)25-7-6-21-12-35-30(40(21)37-25)36-26-13-34-9-8-27(26)39-14-18(3)29(24(33)15-39)38(5)19(4)41/h6-13,17-18,24,29H,14-16,33H2,1-5H3,(H,35,36)/t18-,24+,29-/m0/s1
InChIKeyIKXHOHQTMOKNRI-SUADDWRTSA-N
MW578.67 g/mol
LogP4.37
Rot. Bonds8

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

N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide (PubChem CID 90252021) has the molecular formula C30H36F2N8O2 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide
PubChem CID90252021
Molecular FormulaC30H36F2N8O2
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC NameN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC(C)C)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C30H36F2N8O2/c1-17(2)42-16-20-10-22(31)28(23(32)11-20)25-7-6-21-12-35-30(40(21)37-25)36-26-13-34-9-8-27(26)39-14-18(3)29(24(33)15-39)38(5)19(4)41/h6-13,17-18,24,29H,14-16,33H2,1-5H3,(H,35,36)/t18-,24+,29-/m0/s1
InChIKeyIKXHOHQTMOKNRI-SUADDWRTSA-N
XLogP4.37
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide (CID 90252021) is N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide is CC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC(C)C)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide?
The InChIKey is IKXHOHQTMOKNRI-SUADDWRTSA-N. The full InChI is InChI=1S/C30H36F2N8O2/c1-17(2)42-16-20-10-22(31)28(23(32)11-20)25-7-6-21-12-35-30(40(21)37-25)36-26-13-34-9-8-27(26)39-14-18(3)29(24(33)15-39)38(5)19(4)41/h6-13,17-18,24,29H,14-16,33H2,1-5H3,(H,35,36)/t18-,24+,29-/m0/s1.
What are the key properties of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide?
N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide has a molecular weight of 578.67 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 90252021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).