(2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide

C22H25FN4O5 — CID 91056827

IUPAC(2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1cnccn1)n1cc(Oc2cccc(C(O)CO)c2F)cc1O
InChIInChI=1S/C22H25FN4O5/c1-13(2)8-16(22(31)26-19-10-24-6-7-25-19)27-11-14(9-20(27)30)32-18-5-3-4-15(21(18)23)17(29)12-28/h3-7,9-11,13,16-17,28-30H,8,12H2,1-2H3,(H,25,26,31)/t16-,17?/m0/s1
InChIKeyAJZQCHMWIUPCKI-BHWOMJMDSA-N
MW444.46 g/mol
LogP3.17
Rot. Bonds9

About (2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide

(2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide (PubChem CID 91056827) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is (2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide.

Molecular Properties

Compound Name(2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide
PubChem CID91056827
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name(2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1cnccn1)n1cc(Oc2cccc(C(O)CO)c2F)cc1O
InChIInChI=1S/C22H25FN4O5/c1-13(2)8-16(22(31)26-19-10-24-6-7-25-19)27-11-14(9-20(27)30)32-18-5-3-4-15(21(18)23)17(29)12-28/h3-7,9-11,13,16-17,28-30H,8,12H2,1-2H3,(H,25,26,31)/t16-,17?/m0/s1
InChIKeyAJZQCHMWIUPCKI-BHWOMJMDSA-N
XLogP3.17
TPSA129.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide?
The IUPAC name of (2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide (CID 91056827) is (2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide.
What is the SMILES notation for (2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide?
The canonical SMILES for (2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide is CC(C)C[C@@H](C(=O)Nc1cnccn1)n1cc(Oc2cccc(C(O)CO)c2F)cc1O.
What is the InChIKey of (2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide?
The InChIKey is AJZQCHMWIUPCKI-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-13(2)8-16(22(31)26-19-10-24-6-7-25-19)27-11-14(9-20(27)30)32-18-5-3-4-15(21(18)23)17(29)12-28/h3-7,9-11,13,16-17,28-30H,8,12H2,1-2H3,(H,25,26,31)/t16-,17?/m0/s1.
What are the key properties of (2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide?
(2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide has a molecular weight of 444.46 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-(1,2-dihydroxyethyl)-2-fluorophenoxy]-2-hydroxypyrrol-1-yl]-4-methyl-N-pyrazin-2-ylpentanamide is sourced from PubChem (CID 91056827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).