(3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol

C22H22F2N8O — CID 134146922

IUPAC(3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol
SMILESN[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@H](N)C1O
InChIInChI=1S/C22H22F2N8O/c23-13-2-1-3-14(24)20(13)17-5-4-12-8-28-22(32(12)30-17)29-18-9-27-7-6-19(18)31-10-15(25)21(33)16(26)11-31/h1-9,15-16,21,33H,10-11,25-26H2,(H,28,29)/t15-,16+,21?
InChIKeyGEYAXZBDDHIAPF-GWTOYCKXSA-N
MW452.47 g/mol
LogP1.65
Rot. Bonds4

About (3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol

(3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol (PubChem CID 134146922) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 g/mol. Its IUPAC name is (3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol
PubChem CID134146922
Molecular FormulaC22H22F2N8O
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name(3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol
SMILESN[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@H](N)C1O
InChIInChI=1S/C22H22F2N8O/c23-13-2-1-3-14(24)20(13)17-5-4-12-8-28-22(32(12)30-17)29-18-9-27-7-6-19(18)31-10-15(25)21(33)16(26)11-31/h1-9,15-16,21,33H,10-11,25-26H2,(H,28,29)/t15-,16+,21?
InChIKeyGEYAXZBDDHIAPF-GWTOYCKXSA-N
XLogP1.65
TPSA130.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
The IUPAC name of (3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol (CID 134146922) is (3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol.
What is the SMILES notation for (3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
The canonical SMILES for (3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol is N[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@H](N)C1O.
What is the InChIKey of (3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
The InChIKey is GEYAXZBDDHIAPF-GWTOYCKXSA-N. The full InChI is InChI=1S/C22H22F2N8O/c23-13-2-1-3-14(24)20(13)17-5-4-12-8-28-22(32(12)30-17)29-18-9-27-7-6-19(18)31-10-15(25)21(33)16(26)11-31/h1-9,15-16,21,33H,10-11,25-26H2,(H,28,29)/t15-,16+,21?.
What are the key properties of (3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
(3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol has a molecular weight of 452.47 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-diamino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 134146922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).