ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate

C22H28ClN5O5 — CID 70097739

IUPACethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)cnc(N(C(=O)OC(C)(C)C)[C@H]2CNC[C@@H]2c2ccccn2)c1=O
InChIInChI=1S/C22H28ClN5O5/c1-5-32-18(29)13-27-17(23)12-26-19(20(27)30)28(21(31)33-22(2,3)4)16-11-24-10-14(16)15-8-6-7-9-25-15/h6-9,12,14,16,24H,5,10-11,13H2,1-4H3/t14-,16+/m1/s1
InChIKeyDFDHPPSZDZDTIH-ZBFHGGJFSA-N
MW477.95 g/mol
LogP2.35
Rot. Bonds6

About ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate

ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate (PubChem CID 70097739) has the molecular formula C22H28ClN5O5 and a molecular weight of 477.95 g/mol. Its IUPAC name is ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate
PubChem CID70097739
Molecular FormulaC22H28ClN5O5
Molecular Weight477.95 g/mol
Exact Mass477.18
IUPAC Nameethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)cnc(N(C(=O)OC(C)(C)C)[C@H]2CNC[C@@H]2c2ccccn2)c1=O
InChIInChI=1S/C22H28ClN5O5/c1-5-32-18(29)13-27-17(23)12-26-19(20(27)30)28(21(31)33-22(2,3)4)16-11-24-10-14(16)15-8-6-7-9-25-15/h6-9,12,14,16,24H,5,10-11,13H2,1-4H3/t14-,16+/m1/s1
InChIKeyDFDHPPSZDZDTIH-ZBFHGGJFSA-N
XLogP2.35
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate (CID 70097739) is ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate is CCOC(=O)Cn1c(Cl)cnc(N(C(=O)OC(C)(C)C)[C@H]2CNC[C@@H]2c2ccccn2)c1=O.
What is the InChIKey of ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate?
The InChIKey is DFDHPPSZDZDTIH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H28ClN5O5/c1-5-32-18(29)13-27-17(23)12-26-19(20(27)30)28(21(31)33-22(2,3)4)16-11-24-10-14(16)15-8-6-7-9-25-15/h6-9,12,14,16,24H,5,10-11,13H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate?
ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate has a molecular weight of 477.95 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,4S)-4-pyridin-2-ylpyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]acetate is sourced from PubChem (CID 70097739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).