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

C25H27F2N7O3 — CID 90251769

IUPAC(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OCCO)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C25H27F2N7O3/c1-14-12-33(13-19(28)24(14)36)22-4-5-29-11-21(22)31-25-30-10-15-2-3-20(32-34(15)25)23-17(26)8-16(9-18(23)27)37-7-6-35/h2-5,8-11,14,19,24,35-36H,6-7,12-13,28H2,1H3,(H,30,31)/t14-,19+,24+/m0/s1
InChIKeyIBXWRCLJIVIQDR-HGDLERNZSA-N
MW511.53 g/mol
LogP2.33
Rot. Bonds7

About (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)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-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 90251769) has the molecular formula C25H27F2N7O3 and a molecular weight of 511.53 g/mol. Its IUPAC name is (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)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-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
PubChem CID90251769
Molecular FormulaC25H27F2N7O3
Molecular Weight511.53 g/mol
Exact Mass511.21
IUPAC Name(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OCCO)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C25H27F2N7O3/c1-14-12-33(13-19(28)24(14)36)22-4-5-29-11-21(22)31-25-30-10-15-2-3-20(32-34(15)25)23-17(26)8-16(9-18(23)27)37-7-6-35/h2-5,8-11,14,19,24,35-36H,6-7,12-13,28H2,1H3,(H,30,31)/t14-,19+,24+/m0/s1
InChIKeyIBXWRCLJIVIQDR-HGDLERNZSA-N
XLogP2.33
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 90251769) is (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OCCO)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-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
The InChIKey is IBXWRCLJIVIQDR-HGDLERNZSA-N. The full InChI is InChI=1S/C25H27F2N7O3/c1-14-12-33(13-19(28)24(14)36)22-4-5-29-11-21(22)31-25-30-10-15-2-3-20(32-34(15)25)23-17(26)8-16(9-18(23)27)37-7-6-35/h2-5,8-11,14,19,24,35-36H,6-7,12-13,28H2,1H3,(H,30,31)/t14-,19+,24+/m0/s1.
What are the key properties of (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)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-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol has a molecular weight of 511.53 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 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-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 90251769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).