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

C28H31F2N7O3 — CID 76684168

IUPAC(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C28H31F2N7O3/c1-16-14-36(15-22(31)27(16)38)25-4-7-32-13-24(25)34-28-33-12-17-2-3-23(35-37(17)28)26-20(29)10-19(11-21(26)30)40-18-5-8-39-9-6-18/h2-4,7,10-13,16,18,22,27,38H,5-6,8-9,14-15,31H2,1H3,(H,33,34)/t16-,22+,27+/m0/s1
InChIKeyNOZJGJSOAUPZKT-DRWOTAJISA-N
MW551.60 g/mol
LogP3.52
Rot. Bonds6

About (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 76684168) 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-(oxan-4-yloxy)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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
PubChem CID76684168
Molecular FormulaC28H31F2N7O3
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC Name(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C28H31F2N7O3/c1-16-14-36(15-22(31)27(16)38)25-4-7-32-13-24(25)34-28-33-12-17-2-3-23(35-37(17)28)26-20(29)10-19(11-21(26)30)40-18-5-8-39-9-6-18/h2-4,7,10-13,16,18,22,27,38H,5-6,8-9,14-15,31H2,1H3,(H,33,34)/t16-,22+,27+/m0/s1
InChIKeyNOZJGJSOAUPZKT-DRWOTAJISA-N
XLogP3.52
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]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,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 76684168) is (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)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-(oxan-4-yloxy)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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
The InChIKey is NOZJGJSOAUPZKT-DRWOTAJISA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-16-14-36(15-22(31)27(16)38)25-4-7-32-13-24(25)34-28-33-12-17-2-3-23(35-37(17)28)26-20(29)10-19(11-21(26)30)40-18-5-8-39-9-6-18/h2-4,7,10-13,16,18,22,27,38H,5-6,8-9,14-15,31H2,1H3,(H,33,34)/t16-,22+,27+/m0/s1.
What are the key properties of (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)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-(oxan-4-yloxy)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 3.52, 6 rotatable bonds, 3 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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 76684168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).