2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid

C25H26F3N5O4 — CID 57374151

About 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid

2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 57374151) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
• PubChem CID: 57374151
• Molecular Formula: C25H26F3N5O4
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1
• InChI: InChI=1S/C25H26F3N5O4/c1-3-12(2)20(29)23(34)30-14-6-7-32(10-14)22-19(28)11-33-21(31-22)16(9-17(24(33)35)25(36)37)15-5-4-13(26)8-18(15)27/h4-5,8-9,11-12,14,20H,3,6-7,10,29H2,1-2H3,(H,30,34)(H,36,37)/t12-,14-,20-/m0/s1
• InChIKey: MRSLEXULJXFJKB-SIFORAMQSA-N
• XLogP: 2.55
• TPSA: 130.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 57374151) is 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?

The canonical SMILES for 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1.

What is the InChIKey of 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?

The InChIKey is MRSLEXULJXFJKB-SIFORAMQSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-3-12(2)20(29)23(34)30-14-6-7-32(10-14)22-19(28)11-33-21(31-22)16(9-17(24(33)35)25(36)37)15-5-4-13(26)8-18(15)27/h4-5,8-9,11-12,14,20H,3,6-7,10,29H2,1-2H3,(H,30,34)(H,36,37)/t12-,14-,20-/m0/s1.

What are the key properties of 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?

2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 517.51 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 57374151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).