(4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid

C26H25ClFN7O5 — CID 130350011

About (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid

(4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid (PubChem CID 130350011) has the molecular formula C26H25ClFN7O5 and a molecular weight of 569.98 g/mol. Its IUPAC name is (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid
• PubChem CID: 130350011
• Molecular Formula: C26H25ClFN7O5
• Molecular Weight: 569.98 g/mol
• Exact Mass: 569.16
• IUPAC Name: (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid
• SMILES: N#CC1(c2cc(Cl)cc([C@H](CC(=O)C(=O)O)NC(=O)CNC(=O)c3cncc(NC4=NCC(F)CN4)c3)c2)CC1
• InChI: InChI=1S/C26H25ClFN7O5/c27-17-4-14(3-16(6-17)26(13-29)1-2-26)20(7-21(36)24(39)40)35-22(37)12-31-23(38)15-5-19(11-30-8-15)34-25-32-9-18(28)10-33-25/h3-6,8,11,18,20H,1-2,7,9-10,12H2,(H,31,38)(H,35,37)(H,39,40)(H2,32,33,34)/t20-/m0/s1
• InChIKey: ONJMTAQHNSQPQW-FQEVSTJZSA-N
• XLogP: 1.63
• TPSA: 185.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.98
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid?

The IUPAC name of (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid (CID 130350011) is (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid.

What is the SMILES notation for (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid?

The canonical SMILES for (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid is N#CC1(c2cc(Cl)cc([C@H](CC(=O)C(=O)O)NC(=O)CNC(=O)c3cncc(NC4=NCC(F)CN4)c3)c2)CC1.

What is the InChIKey of (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid?

The InChIKey is ONJMTAQHNSQPQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25ClFN7O5/c27-17-4-14(3-16(6-17)26(13-29)1-2-26)20(7-21(36)24(39)40)35-22(37)12-31-23(38)15-5-19(11-30-8-15)34-25-32-9-18(28)10-33-25/h3-6,8,11,18,20H,1-2,7,9-10,12H2,(H,31,38)(H,35,37)(H,39,40)(H2,32,33,34)/t20-/m0/s1.

What are the key properties of (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid?

(4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid has a molecular weight of 569.98 g/mol, XLogP of 1.63, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid is sourced from PubChem (CID 130350011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).