(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

C22H23FN8O — CID 71007271

IUPAC(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
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C22H23FN8O/c1-13-11-30(12-16(24)21(13)32)19-6-8-25-10-18(19)28-22-27-9-14-4-5-17(29-31(14)22)20-15(23)3-2-7-26-20/h2-10,13,16,21,32H,11-12,24H2,1H3,(H,27,28)/t13-,16+,21+/m0/s1
InChIKeyQYMQRLSRAFFKQN-CQURBHOASA-N
MW434.48 g/mol
LogP2.21
Rot. Bonds4

About (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

(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 (PubChem CID 71007271) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71007271
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name(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
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C22H23FN8O/c1-13-11-30(12-16(24)21(13)32)19-6-8-25-10-18(19)28-22-27-9-14-4-5-17(29-31(14)22)20-15(23)3-2-7-26-20/h2-10,13,16,21,32H,11-12,24H2,1H3,(H,27,28)/t13-,16+,21+/m0/s1
InChIKeyQYMQRLSRAFFKQN-CQURBHOASA-N
XLogP2.21
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C[C@@H](N)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is QYMQRLSRAFFKQN-CQURBHOASA-N. The full InChI is InChI=1S/C22H23FN8O/c1-13-11-30(12-16(24)21(13)32)19-6-8-25-10-18(19)28-22-27-9-14-4-5-17(29-31(14)22)20-15(23)3-2-7-26-20/h2-10,13,16,21,32H,11-12,24H2,1H3,(H,27,28)/t13-,16+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.48 g/mol, XLogP of 2.21, 4 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-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 71007271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).