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

C31H36F2N8O3 — CID 90252333

IUPACN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC5CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H36F2N8O3/c1-18-15-40(16-25(34)30(18)37-19(2)42)28-5-8-35-14-27(28)38-31-36-13-21-3-4-26(39-41(21)31)29-23(32)11-20(12-24(29)33)17-44-22-6-9-43-10-7-22/h3-5,8,11-14,18,22,25,30H,6-7,9-10,15-17,34H2,1-2H3,(H,36,38)(H,37,42)/t18-,25+,30-/m0/s1
InChIKeyGIYFZANVJXKHPE-JXSGYFDNSA-N
MW606.68 g/mol
LogP3.80
Rot. Bonds8

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

N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (PubChem CID 90252333) has the molecular formula C31H36F2N8O3 and a molecular weight of 606.68 g/mol. Its IUPAC name is N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
PubChem CID90252333
Molecular FormulaC31H36F2N8O3
Molecular Weight606.68 g/mol
Exact Mass606.29
IUPAC NameN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC5CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H36F2N8O3/c1-18-15-40(16-25(34)30(18)37-19(2)42)28-5-8-35-14-27(28)38-31-36-13-21-3-4-26(39-41(21)31)29-23(32)11-20(12-24(29)33)17-44-22-6-9-43-10-7-22/h3-5,8,11-14,18,22,25,30H,6-7,9-10,15-17,34H2,1-2H3,(H,36,38)(H,37,42)/t18-,25+,30-/m0/s1
InChIKeyGIYFZANVJXKHPE-JXSGYFDNSA-N
XLogP3.80
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?
The IUPAC name of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (CID 90252333) is N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide is CC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC5CCOCC5)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?
The InChIKey is GIYFZANVJXKHPE-JXSGYFDNSA-N. The full InChI is InChI=1S/C31H36F2N8O3/c1-18-15-40(16-25(34)30(18)37-19(2)42)28-5-8-35-14-27(28)38-31-36-13-21-3-4-26(39-41(21)31)29-23(32)11-20(12-24(29)33)17-44-22-6-9-43-10-7-22/h3-5,8,11-14,18,22,25,30H,6-7,9-10,15-17,34H2,1-2H3,(H,36,38)(H,37,42)/t18-,25+,30-/m0/s1.
What are the key properties of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?
N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide has a molecular weight of 606.68 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide is sourced from PubChem (CID 90252333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).