2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol

C20H24FN7O — CID 139536486

IUPAC2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4F)cc3O)nn2)C1
InChIInChI=1S/C20H24FN7O/c1-20(2,3)24-13-6-7-28(11-13)19-22-10-16(25-27-19)14-5-4-12(8-17(14)29)15-9-23-26-18(15)21/h4-5,8-10,13,24,29H,6-7,11H2,1-3H3,(H,23,26)
InChIKeyKBARCCPICPLBAC-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.74
Rot. Bonds4

About 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol

2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol (PubChem CID 139536486) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
PubChem CID139536486
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4F)cc3O)nn2)C1
InChIInChI=1S/C20H24FN7O/c1-20(2,3)24-13-6-7-28(11-13)19-22-10-16(25-27-19)14-5-4-12(8-17(14)29)15-9-23-26-18(15)21/h4-5,8-10,13,24,29H,6-7,11H2,1-3H3,(H,23,26)
InChIKeyKBARCCPICPLBAC-UHFFFAOYSA-N
XLogP2.74
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol (CID 139536486) is 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol is CC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4F)cc3O)nn2)C1.
What is the InChIKey of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The InChIKey is KBARCCPICPLBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O/c1-20(2,3)24-13-6-7-28(11-13)19-22-10-16(25-27-19)14-5-4-12(8-17(14)29)15-9-23-26-18(15)21/h4-5,8-10,13,24,29H,6-7,11H2,1-3H3,(H,23,26).
What are the key properties of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol has a molecular weight of 397.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 139536486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).