5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

C23H25FN8O3 — CID 121247019

IUPAC5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESCCn1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)n2)c(C)n1
InChIInChI=1S/C23H25FN8O3/c1-3-32-11-18(14(2)30-32)28-23-27-13-26-22(29-23)15-4-5-19(16(8-15)9-25)35-20-6-7-31(10-17(20)24)21(34)12-33/h4-5,8,11,13,17,20,33H,3,6-7,10,12H2,1-2H3,(H,26,27,28,29)/t17-,20+/m1/s1
InChIKeyORHHPZBLKIDTBX-XLIONFOSSA-N
MW480.50 g/mol
LogP1.99
Rot. Bonds7

About 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 121247019) has the molecular formula C23H25FN8O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
PubChem CID121247019
Molecular FormulaC23H25FN8O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESCCn1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)n2)c(C)n1
InChIInChI=1S/C23H25FN8O3/c1-3-32-11-18(14(2)30-32)28-23-27-13-26-22(29-23)15-4-5-19(16(8-15)9-25)35-20-6-7-31(10-17(20)24)21(34)12-33/h4-5,8,11,13,17,20,33H,3,6-7,10,12H2,1-2H3,(H,26,27,28,29)/t17-,20+/m1/s1
InChIKeyORHHPZBLKIDTBX-XLIONFOSSA-N
XLogP1.99
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 121247019) is 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is CCn1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)n2)c(C)n1.
What is the InChIKey of 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is ORHHPZBLKIDTBX-XLIONFOSSA-N. The full InChI is InChI=1S/C23H25FN8O3/c1-3-32-11-18(14(2)30-32)28-23-27-13-26-22(29-23)15-4-5-19(16(8-15)9-25)35-20-6-7-31(10-17(20)24)21(34)12-33/h4-5,8,11,13,17,20,33H,3,6-7,10,12H2,1-2H3,(H,26,27,28,29)/t17-,20+/m1/s1.
What are the key properties of 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 480.50 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 121247019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).