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

C28H31F2N7O3 — CID 90252523

IUPAC(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-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(O)CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C28H31F2N7O3/c1-16-14-36(15-21(31)26(16)38)24-4-7-32-13-23(24)34-27-33-12-18-2-3-22(35-37(18)27)25-19(29)10-17(11-20(25)30)28(39)5-8-40-9-6-28/h2-4,7,10-13,16,21,26,38-39H,5-6,8-9,14-15,31H2,1H3,(H,33,34)/t16-,21+,26+/m0/s1
InChIKeyGSNLCRAXQRXLAX-YGNPSHASSA-N
MW551.60 g/mol
LogP2.96
Rot. Bonds5

About (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-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-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 90252523) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-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-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
PubChem CID90252523
Molecular FormulaC28H31F2N7O3
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC Name(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-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(O)CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C28H31F2N7O3/c1-16-14-36(15-21(31)26(16)38)24-4-7-32-13-23(24)34-27-33-12-18-2-3-22(35-37(18)27)25-19(29)10-17(11-20(25)30)28(39)5-8-40-9-6-28/h2-4,7,10-13,16,21,26,38-39H,5-6,8-9,14-15,31H2,1H3,(H,33,34)/t16-,21+,26+/m0/s1
InChIKeyGSNLCRAXQRXLAX-YGNPSHASSA-N
XLogP2.96
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 53354478
(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
(3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol
CID 71007225
(3R,4R,5S)-3-amino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
CID 71007271
(3R,4R,5S)-3-amino-1-(3-((2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl)amino)pyridin-4-yl)-5-methylpiperidin-4-ol
CID 71007291
(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
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032866
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032879
(1R)-1-(2-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032880
(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032883
(1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032890
(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032892

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-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-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 90252523) is (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-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-hydroxyoxan-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-hydroxyoxan-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(O)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-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
The InChIKey is GSNLCRAXQRXLAX-YGNPSHASSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-16-14-36(15-21(31)26(16)38)24-4-7-32-13-23(24)34-27-33-12-18-2-3-22(35-37(18)27)25-19(29)10-17(11-20(25)30)28(39)5-8-40-9-6-28/h2-4,7,10-13,16,21,26,38-39H,5-6,8-9,14-15,31H2,1H3,(H,33,34)/t16-,21+,26+/m0/s1.
What are the key properties of (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-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-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol has a molecular weight of 551.60 g/mol, XLogP of 2.96, 5 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-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 90252523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).