(2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol

C22H26F2N8O — CID 146650750

IUPAC(2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol
SMILESCc1nn([C@H](C)[C@@H](C)O)cc1N1CCC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)C1
InChIInChI=1S/C22H26F2N8O/c1-11-18(10-31(28-11)12(2)13(3)33)30-6-4-5-14(9-30)20-27-21-16-7-15(23)8-17(24)19(16)26-22(25)32(21)29-20/h7-8,10,12-14,33H,4-6,9H2,1-3H3,(H2,25,26)/t12-,13-,14-/m1/s1
InChIKeyXFIDNJIHTUNTBV-MGPQQGTHSA-N
MW456.50 g/mol
LogP2.97
Rot. Bonds4

About (2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol

(2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol (PubChem CID 146650750) has the molecular formula C22H26F2N8O and a molecular weight of 456.50 g/mol. Its IUPAC name is (2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol
PubChem CID146650750
Molecular FormulaC22H26F2N8O
Molecular Weight456.50 g/mol
Exact Mass456.22
IUPAC Name(2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol
SMILESCc1nn([C@H](C)[C@@H](C)O)cc1N1CCC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)C1
InChIInChI=1S/C22H26F2N8O/c1-11-18(10-31(28-11)12(2)13(3)33)30-6-4-5-14(9-30)20-27-21-16-7-15(23)8-17(24)19(16)26-22(25)32(21)29-20/h7-8,10,12-14,33H,4-6,9H2,1-3H3,(H2,25,26)/t12-,13-,14-/m1/s1
InChIKeyXFIDNJIHTUNTBV-MGPQQGTHSA-N
XLogP2.97
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol?
The IUPAC name of (2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol (CID 146650750) is (2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol?
The canonical SMILES for (2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol is Cc1nn([C@H](C)[C@@H](C)O)cc1N1CCC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)C1.
What is the InChIKey of (2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol?
The InChIKey is XFIDNJIHTUNTBV-MGPQQGTHSA-N. The full InChI is InChI=1S/C22H26F2N8O/c1-11-18(10-31(28-11)12(2)13(3)33)30-6-4-5-14(9-30)20-27-21-16-7-15(23)8-17(24)19(16)26-22(25)32(21)29-20/h7-8,10,12-14,33H,4-6,9H2,1-3H3,(H2,25,26)/t12-,13-,14-/m1/s1.
What are the key properties of (2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol?
(2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol has a molecular weight of 456.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol is sourced from PubChem (CID 146650750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).