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

C24H26FN7O3S — CID 70982630

IUPAC(3R,4R,5S)-3-amino-1-[3-[[2-(2-fluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ccc(S(C)(=O)=O)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C24H26FN7O3S/c1-14-12-31(13-19(26)23(14)33)22-7-8-27-11-21(22)29-24-28-10-15-3-6-20(30-32(15)24)17-5-4-16(9-18(17)25)36(2,34)35/h3-11,14,19,23,33H,12-13,26H2,1-2H3,(H,28,29)/t14-,19+,23+/m0/s1
InChIKeyFJZQCIBDBNRACD-LEDSTXDGSA-N
MW511.58 g/mol
LogP2.22
Rot. Bonds5

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

(3R,4R,5S)-3-amino-1-[3-[[2-(2-fluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 70982630) has the molecular formula C24H26FN7O3S and a molecular weight of 511.58 g/mol. Its IUPAC name is (3R,4R,5S)-3-amino-1-[3-[[2-(2-fluoro-4-methylsulfonylphenyl)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-fluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
PubChem CID70982630
Molecular FormulaC24H26FN7O3S
Molecular Weight511.58 g/mol
Exact Mass511.18
IUPAC Name(3R,4R,5S)-3-amino-1-[3-[[2-(2-fluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ccc(S(C)(=O)=O)cc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C24H26FN7O3S/c1-14-12-31(13-19(26)23(14)33)22-7-8-27-11-21(22)29-24-28-10-15-3-6-20(30-32(15)24)17-5-4-16(9-18(17)25)36(2,34)35/h3-11,14,19,23,33H,12-13,26H2,1-2H3,(H,28,29)/t14-,19+,23+/m0/s1
InChIKeyFJZQCIBDBNRACD-LEDSTXDGSA-N
XLogP2.22
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R,4R,5S)-3-amino-1-[3-[[2-(2-fluoro-4-methylsulfonylphenyl)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-fluoro-4-methylsulfonylphenyl)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-fluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 70982630) is (3R,4R,5S)-3-amino-1-[3-[[2-(2-fluoro-4-methylsulfonylphenyl)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-fluoro-4-methylsulfonylphenyl)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-fluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ccc(S(C)(=O)=O)cc4F)nn23)C[C@@H](N)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-3-amino-1-[3-[[2-(2-fluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
The InChIKey is FJZQCIBDBNRACD-LEDSTXDGSA-N. The full InChI is InChI=1S/C24H26FN7O3S/c1-14-12-31(13-19(26)23(14)33)22-7-8-27-11-21(22)29-24-28-10-15-3-6-20(30-32(15)24)17-5-4-16(9-18(17)25)36(2,34)35/h3-11,14,19,23,33H,12-13,26H2,1-2H3,(H,28,29)/t14-,19+,23+/m0/s1.
What are the key properties of (3R,4R,5S)-3-amino-1-[3-[[2-(2-fluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?
(3R,4R,5S)-3-amino-1-[3-[[2-(2-fluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol has a molecular weight of 511.58 g/mol, XLogP of 2.22, 5 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-fluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 70982630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).