(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide

C24H31FN4O6 — CID 70880054

IUPAC(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide
SMILESCCOc1cccc(OC2CC(=O)N([C@@H](CC(C)C)C(=O)Nc3cnc([C@H](O)CO)cn3)C2)c1F
InChIInChI=1S/C24H31FN4O6/c1-4-34-19-6-5-7-20(23(19)25)35-15-9-22(32)29(12-15)17(8-14(2)3)24(33)28-21-11-26-16(10-27-21)18(31)13-30/h5-7,10-11,14-15,17-18,30-31H,4,8-9,12-13H2,1-3H3,(H,27,28,33)/t15?,17-,18+/m0/s1
InChIKeyIIZKLOJOVZXDQQ-XSRYCBBQSA-N
MW490.53 g/mol
LogP2.07
Rot. Bonds11

About (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide

(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide (PubChem CID 70880054) has the molecular formula C24H31FN4O6 and a molecular weight of 490.53 g/mol. Its IUPAC name is (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide
PubChem CID70880054
Molecular FormulaC24H31FN4O6
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide
SMILESCCOc1cccc(OC2CC(=O)N([C@@H](CC(C)C)C(=O)Nc3cnc([C@H](O)CO)cn3)C2)c1F
InChIInChI=1S/C24H31FN4O6/c1-4-34-19-6-5-7-20(23(19)25)35-15-9-22(32)29(12-15)17(8-14(2)3)24(33)28-21-11-26-16(10-27-21)18(31)13-30/h5-7,10-11,14-15,17-18,30-31H,4,8-9,12-13H2,1-3H3,(H,27,28,33)/t15?,17-,18+/m0/s1
InChIKeyIIZKLOJOVZXDQQ-XSRYCBBQSA-N
XLogP2.07
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide?
The IUPAC name of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide (CID 70880054) is (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide is CCOc1cccc(OC2CC(=O)N([C@@H](CC(C)C)C(=O)Nc3cnc([C@H](O)CO)cn3)C2)c1F.
What is the InChIKey of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide?
The InChIKey is IIZKLOJOVZXDQQ-XSRYCBBQSA-N. The full InChI is InChI=1S/C24H31FN4O6/c1-4-34-19-6-5-7-20(23(19)25)35-15-9-22(32)29(12-15)17(8-14(2)3)24(33)28-21-11-26-16(10-27-21)18(31)13-30/h5-7,10-11,14-15,17-18,30-31H,4,8-9,12-13H2,1-3H3,(H,27,28,33)/t15?,17-,18+/m0/s1.
What are the key properties of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide?
(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide has a molecular weight of 490.53 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]-4-methylpentanamide is sourced from PubChem (CID 70880054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).