2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol

C20H22FN7O — CID 156887445

IUPAC2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
SMILESC[C@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4F)cc3O)nn2)C[C@@H](C2CC2)N1
InChIInChI=1S/C20H22FN7O/c1-11-9-28(10-17(24-11)12-2-3-12)20-22-8-16(25-27-20)14-5-4-13(6-18(14)29)15-7-23-26-19(15)21/h4-8,11-12,17,24,29H,2-3,9-10H2,1H3,(H,23,26)/t11-,17-/m0/s1
InChIKeyZILULGQWIYJDCX-GTNSWQLSSA-N
MW395.44 g/mol
LogP2.35
Rot. Bonds4

About 2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol

2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol (PubChem CID 156887445) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
PubChem CID156887445
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
SMILESC[C@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4F)cc3O)nn2)C[C@@H](C2CC2)N1
InChIInChI=1S/C20H22FN7O/c1-11-9-28(10-17(24-11)12-2-3-12)20-22-8-16(25-27-20)14-5-4-13(6-18(14)29)15-7-23-26-19(15)21/h4-8,11-12,17,24,29H,2-3,9-10H2,1H3,(H,23,26)/t11-,17-/m0/s1
InChIKeyZILULGQWIYJDCX-GTNSWQLSSA-N
XLogP2.35
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol (CID 156887445) is 2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol is C[C@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4F)cc3O)nn2)C[C@@H](C2CC2)N1.
What is the InChIKey of 2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The InChIKey is ZILULGQWIYJDCX-GTNSWQLSSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-11-9-28(10-17(24-11)12-2-3-12)20-22-8-16(25-27-20)14-5-4-13(6-18(14)29)15-7-23-26-19(15)21/h4-8,11-12,17,24,29H,2-3,9-10H2,1H3,(H,23,26)/t11-,17-/m0/s1.
What are the key properties of 2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol has a molecular weight of 395.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 156887445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).