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

C28H30F3N7O2 — CID 90252521

IUPAC(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C28H30F3N7O2/c1-16-14-37(15-21(32)26(16)39)24-4-7-33-13-23(24)35-27-34-12-18-2-3-22(36-38(18)27)25-19(29)10-17(11-20(25)30)28(31)5-8-40-9-6-28/h2-4,7,10-13,16,21,26,39H,5-6,8-9,14-15,32H2,1H3,(H,34,35)/t16-,21+,26+/m0/s1
InChIKeyWTEHIPCEERJHPW-YGNPSHASSA-N
MW553.59 g/mol
LogP3.93
Rot. Bonds5

About (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 90252521) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
PubChem CID90252521
Molecular FormulaC28H30F3N7O2
Molecular Weight553.59 g/mol
Exact Mass553.24
IUPAC Name(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C28H30F3N7O2/c1-16-14-37(15-21(32)26(16)39)24-4-7-33-13-23(24)35-27-34-12-18-2-3-22(36-38(18)27)25-19(29)10-17(11-20(25)30)28(31)5-8-40-9-6-28/h2-4,7,10-13,16,21,26,39H,5-6,8-9,14-15,32H2,1H3,(H,34,35)/t16-,21+,26+/m0/s1
InChIKeyWTEHIPCEERJHPW-YGNPSHASSA-N
XLogP3.93
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 90252521) is (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)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-(4-fluorooxan-4-yl)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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
The InChIKey is WTEHIPCEERJHPW-YGNPSHASSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-16-14-37(15-21(32)26(16)39)24-4-7-33-13-23(24)35-27-34-12-18-2-3-22(36-38(18)27)25-19(29)10-17(11-20(25)30)28(31)5-8-40-9-6-28/h2-4,7,10-13,16,21,26,39H,5-6,8-9,14-15,32H2,1H3,(H,34,35)/t16-,21+,26+/m0/s1.
What are the key properties of (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)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-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol has a molecular weight of 553.59 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 90252521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).