2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid

C21H24N4O3 — CID 25010076

IUPAC2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C21H24N4O3/c26-21(27)14-28-19-5-1-3-15(9-19)12-25-8-2-4-18(13-25)23-17-6-7-20-16(10-17)11-22-24-20/h1,3,5-7,9-11,18,23H,2,4,8,12-14H2,(H,22,24)(H,26,27)
InChIKeyBPRCQSXHYHFFRW-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.10
Rot. Bonds7

About 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid

2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 25010076) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID25010076
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C21H24N4O3/c26-21(27)14-28-19-5-1-3-15(9-19)12-25-8-2-4-18(13-25)23-17-6-7-20-16(10-17)11-22-24-20/h1,3,5-7,9-11,18,23H,2,4,8,12-14H2,(H,22,24)(H,26,27)
InChIKeyBPRCQSXHYHFFRW-UHFFFAOYSA-N
XLogP3.10
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid (CID 25010076) is 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is BPRCQSXHYHFFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-21(27)14-28-19-5-1-3-15(9-19)12-25-8-2-4-18(13-25)23-17-6-7-20-16(10-17)11-22-24-20/h1,3,5-7,9-11,18,23H,2,4,8,12-14H2,(H,22,24)(H,26,27).
What are the key properties of 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid?
2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 380.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 25010076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).