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

C23H23F2N7O — CID 71465231

IUPAC(3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H](N)[C@H]1O
InChIInChI=1S/C23H23F2N7O/c1-13-11-31(12-17(26)22(13)33)20-7-8-27-10-19(20)29-23-28-9-14-5-6-18(30-32(14)23)21-15(24)3-2-4-16(21)25/h2-10,13,17,22,33H,11-12,26H2,1H3,(H,28,29)/t13-,17-,22+/m1/s1
InChIKeyBHBIGGOODMPQTA-OLPMXTGOSA-N
MW451.48 g/mol
LogP2.96
Rot. Bonds4

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

(3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 71465231) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is (3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
PubChem CID71465231
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name(3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H](N)[C@H]1O
InChIInChI=1S/C23H23F2N7O/c1-13-11-31(12-17(26)22(13)33)20-7-8-27-10-19(20)29-23-28-9-14-5-6-18(30-32(14)23)21-15(24)3-2-4-16(21)25/h2-10,13,17,22,33H,11-12,26H2,1H3,(H,28,29)/t13-,17-,22+/m1/s1
InChIKeyBHBIGGOODMPQTA-OLPMXTGOSA-N
XLogP2.96
TPSA104.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)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,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
The IUPAC name of (3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 71465231) is (3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol.
What is the SMILES notation for (3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
The canonical SMILES for (3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is C[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H](N)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
The InChIKey is BHBIGGOODMPQTA-OLPMXTGOSA-N. The full InChI is InChI=1S/C23H23F2N7O/c1-13-11-31(12-17(26)22(13)33)20-7-8-27-10-19(20)29-23-28-9-14-5-6-18(30-32(14)23)21-15(24)3-2-4-16(21)25/h2-10,13,17,22,33H,11-12,26H2,1H3,(H,28,29)/t13-,17-,22+/m1/s1.
What are the key properties of (3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
(3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol has a molecular weight of 451.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 71465231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).