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

C31H36F2N8O3 — CID 90252029

IUPACN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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(C5(O)CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H36F2N8O3/c1-18-16-40(17-24(34)29(18)39(3)19(2)42)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)31(43)7-10-44-11-8-31/h4-6,9,12-15,18,24,29,43H,7-8,10-11,16-17,34H2,1-3H3,(H,36,37)/t18-,24+,29-/m0/s1
InChIKeyXNCSTPWBZRSOFM-SUADDWRTSA-N
MW606.68 g/mol
LogP3.44
Rot. Bonds6

About N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide (PubChem CID 90252029) 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-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide
PubChem CID90252029
Molecular FormulaC31H36F2N8O3
Molecular Weight606.68 g/mol
Exact Mass606.29
IUPAC NameN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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(C5(O)CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H36F2N8O3/c1-18-16-40(17-24(34)29(18)39(3)19(2)42)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)31(43)7-10-44-11-8-31/h4-6,9,12-15,18,24,29,43H,7-8,10-11,16-17,34H2,1-3H3,(H,36,37)/t18-,24+,29-/m0/s1
InChIKeyXNCSTPWBZRSOFM-SUADDWRTSA-N
XLogP3.44
TPSA134.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide (CID 90252029) is N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)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(C5(O)CCOCC5)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide?
The InChIKey is XNCSTPWBZRSOFM-SUADDWRTSA-N. The full InChI is InChI=1S/C31H36F2N8O3/c1-18-16-40(17-24(34)29(18)39(3)19(2)42)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)31(43)7-10-44-11-8-31/h4-6,9,12-15,18,24,29,43H,7-8,10-11,16-17,34H2,1-3H3,(H,36,37)/t18-,24+,29-/m0/s1.
What are the key properties of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide has a molecular weight of 606.68 g/mol, XLogP of 3.44, 6 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-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 90252029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).