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

C31H36F2N8O3 — CID 90251835

IUPACmethyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H36F2N8O3/c1-18-16-40(17-24(34)29(18)39(2)31(42)43-3)27-6-9-35-15-26(27)37-30-36-14-21-4-5-25(38-41(21)30)28-22(32)12-20(13-23(28)33)19-7-10-44-11-8-19/h4-6,9,12-15,18-19,24,29H,7-8,10-11,16-17,34H2,1-3H3,(H,36,37)/t18-,24+,29-/m0/s1
InChIKeyQYFWEXGJIFATKO-SUADDWRTSA-N
MW606.68 g/mol
LogP4.56
Rot. Bonds6

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

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 90251835) has the molecular formula C31H36F2N8O3 and a molecular weight of 606.68 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID90251835
Molecular FormulaC31H36F2N8O3
Molecular Weight606.68 g/mol
Exact Mass606.29
IUPAC Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H36F2N8O3/c1-18-16-40(17-24(34)29(18)39(2)31(42)43-3)27-6-9-35-15-26(27)37-30-36-14-21-4-5-25(38-41(21)30)28-22(32)12-20(13-23(28)33)19-7-10-44-11-8-19/h4-6,9,12-15,18-19,24,29H,7-8,10-11,16-17,34H2,1-3H3,(H,36,37)/t18-,24+,29-/m0/s1
InChIKeyQYFWEXGJIFATKO-SUADDWRTSA-N
XLogP4.56
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 90251835) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is COC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is QYFWEXGJIFATKO-SUADDWRTSA-N. The full InChI is InChI=1S/C31H36F2N8O3/c1-18-16-40(17-24(34)29(18)39(2)31(42)43-3)27-6-9-35-15-26(27)37-30-36-14-21-4-5-25(38-41(21)30)28-22(32)12-20(13-23(28)33)19-7-10-44-11-8-19/h4-6,9,12-15,18-19,24,29H,7-8,10-11,16-17,34H2,1-3H3,(H,36,37)/t18-,24+,29-/m0/s1.
What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 606.68 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 90251835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).