(3R,4R,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-ol

C29H33F2N7O3 — CID 90252530

IUPAC(3R,4R,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-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC5CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C29H33F2N7O3/c1-17-14-37(15-23(32)28(17)39)26-4-7-33-13-25(26)35-29-34-12-19-2-3-24(36-38(19)29)27-21(30)10-18(11-22(27)31)16-41-20-5-8-40-9-6-20/h2-4,7,10-13,17,20,23,28,39H,5-6,8-9,14-16,32H2,1H3,(H,34,35)/t17-,23+,28+/m0/s1
InChIKeyUISTYAMLSGQCNR-HFOMZHBHSA-N
MW565.63 g/mol
LogP3.65
Rot. Bonds7

About (3R,4R,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-ol

(3R,4R,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-ol (PubChem CID 90252530) has the molecular formula C29H33F2N7O3 and a molecular weight of 565.63 g/mol. Its IUPAC name is (3R,4R,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-ol.

Molecular Properties

Compound Name(3R,4R,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-ol
PubChem CID90252530
Molecular FormulaC29H33F2N7O3
Molecular Weight565.63 g/mol
Exact Mass565.26
IUPAC Name(3R,4R,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-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC5CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C29H33F2N7O3/c1-17-14-37(15-23(32)28(17)39)26-4-7-33-13-25(26)35-29-34-12-19-2-3-24(36-38(19)29)27-21(30)10-18(11-22(27)31)16-41-20-5-8-40-9-6-20/h2-4,7,10-13,17,20,23,28,39H,5-6,8-9,14-16,32H2,1H3,(H,34,35)/t17-,23+,28+/m0/s1
InChIKeyUISTYAMLSGQCNR-HFOMZHBHSA-N
XLogP3.65
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R,4R,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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,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-ol?
The IUPAC name of (3R,4R,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-ol (CID 90252530) is (3R,4R,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-ol.
What is the SMILES notation for (3R,4R,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-ol?
The canonical SMILES for (3R,4R,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-ol is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC5CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1O.
What is the InChIKey of (3R,4R,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-ol?
The InChIKey is UISTYAMLSGQCNR-HFOMZHBHSA-N. The full InChI is InChI=1S/C29H33F2N7O3/c1-17-14-37(15-23(32)28(17)39)26-4-7-33-13-25(26)35-29-34-12-19-2-3-24(36-38(19)29)27-21(30)10-18(11-22(27)31)16-41-20-5-8-40-9-6-20/h2-4,7,10-13,17,20,23,28,39H,5-6,8-9,14-16,32H2,1H3,(H,34,35)/t17-,23+,28+/m0/s1.
What are the key properties of (3R,4R,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-ol?
(3R,4R,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-ol has a molecular weight of 565.63 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,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-ol is sourced from PubChem (CID 90252530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).