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

C26H27F2N7O — CID 90252218

IUPAC(3R,4R,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C26H27F2N7O/c1-14-12-34(13-20(29)25(14)36)23-6-7-30-11-22(23)32-26-31-10-17-4-5-21(33-35(17)26)24-18(27)8-16(9-19(24)28)15-2-3-15/h4-11,14-15,20,25,36H,2-3,12-13,29H2,1H3,(H,31,32)/t14-,20+,25+/m0/s1
InChIKeyVAYIDZFSTIPCNT-ZTPWUFSZSA-N
MW491.55 g/mol
LogP3.83
Rot. Bonds5

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

(3R,4R,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 90252218) has the molecular formula C26H27F2N7O and a molecular weight of 491.55 g/mol. Its IUPAC name is (3R,4R,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)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-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
PubChem CID90252218
Molecular FormulaC26H27F2N7O
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name(3R,4R,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C26H27F2N7O/c1-14-12-34(13-20(29)25(14)36)23-6-7-30-11-22(23)32-26-31-10-17-4-5-21(33-35(17)26)24-18(27)8-16(9-19(24)28)15-2-3-15/h4-11,14-15,20,25,36H,2-3,12-13,29H2,1H3,(H,31,32)/t14-,20+,25+/m0/s1
InChIKeyVAYIDZFSTIPCNT-ZTPWUFSZSA-N
XLogP3.83
TPSA104.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4R,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)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-(4-cyclopropyl-2,6-difluorophenyl)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-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 90252218) is (3R,4R,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)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-(4-cyclopropyl-2,6-difluorophenyl)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-(4-cyclopropyl-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)cc(C5CC5)cc4F)nn23)C[C@@H](N)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
The InChIKey is VAYIDZFSTIPCNT-ZTPWUFSZSA-N. The full InChI is InChI=1S/C26H27F2N7O/c1-14-12-34(13-20(29)25(14)36)23-6-7-30-11-22(23)32-26-31-10-17-4-5-21(33-35(17)26)24-18(27)8-16(9-19(24)28)15-2-3-15/h4-11,14-15,20,25,36H,2-3,12-13,29H2,1H3,(H,31,32)/t14-,20+,25+/m0/s1.
What are the key properties of (3R,4R,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
(3R,4R,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol has a molecular weight of 491.55 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 90252218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).