5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol

C22H22FN7O2 — CID 156887551

IUPAC5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCn1cc2cc(-c3ccc(-c4cnc(N5CCNC(CO)C5)nn4)c(O)c3)cc(F)c2n1
InChIInChI=1S/C22H22FN7O2/c1-29-10-15-6-14(7-18(23)21(15)28-29)13-2-3-17(20(32)8-13)19-9-25-22(27-26-19)30-5-4-24-16(11-30)12-31/h2-3,6-10,16,24,31-32H,4-5,11-12H2,1H3
InChIKeyLTFWIRSWWOCUNQ-UHFFFAOYSA-N
MW435.46 g/mol
LogP1.71
Rot. Bonds4

About 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol

5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol (PubChem CID 156887551) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol
PubChem CID156887551
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCn1cc2cc(-c3ccc(-c4cnc(N5CCNC(CO)C5)nn4)c(O)c3)cc(F)c2n1
InChIInChI=1S/C22H22FN7O2/c1-29-10-15-6-14(7-18(23)21(15)28-29)13-2-3-17(20(32)8-13)19-9-25-22(27-26-19)30-5-4-24-16(11-30)12-31/h2-3,6-10,16,24,31-32H,4-5,11-12H2,1H3
InChIKeyLTFWIRSWWOCUNQ-UHFFFAOYSA-N
XLogP1.71
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol (CID 156887551) is 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol is Cn1cc2cc(-c3ccc(-c4cnc(N5CCNC(CO)C5)nn4)c(O)c3)cc(F)c2n1.
What is the InChIKey of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The InChIKey is LTFWIRSWWOCUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-29-10-15-6-14(7-18(23)21(15)28-29)13-2-3-17(20(32)8-13)19-9-25-22(27-26-19)30-5-4-24-16(11-30)12-31/h2-3,6-10,16,24,31-32H,4-5,11-12H2,1H3.
What are the key properties of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol has a molecular weight of 435.46 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 156887551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).