N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide

C26H33ClFN5O2 — CID 157124865

About N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide

N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide (PubChem CID 157124865) has the molecular formula C26H33ClFN5O2 and a molecular weight of 502.03 g/mol. Its IUPAC name is N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide
• PubChem CID: 157124865
• Molecular Formula: C26H33ClFN5O2
• Molecular Weight: 502.03 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide
• SMILES: CC[C@H](CC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(C(C)(C)C)c1
• InChI: InChI=1S/C26H33ClFN5O2/c1-5-16(17-6-19(26(2,3)4)10-20(27)7-17)9-23(34)15-30-24(35)18-8-22(14-29-11-18)33-25-31-12-21(28)13-32-25/h6-8,10-11,14,16,21H,5,9,12-13,15H2,1-4H3,(H,30,35)(H2,31,32,33)/t16-/m1/s1
• InChIKey: LZPYQXUDADMBOG-MRXNPFEDSA-N
• XLogP: 4.62
• TPSA: 95.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.03
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide?

The IUPAC name of N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide (CID 157124865) is N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide is CC[C@H](CC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(C(C)(C)C)c1.

What is the InChIKey of N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide?

The InChIKey is LZPYQXUDADMBOG-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H33ClFN5O2/c1-5-16(17-6-19(26(2,3)4)10-20(27)7-17)9-23(34)15-30-24(35)18-8-22(14-29-11-18)33-25-31-12-21(28)13-32-25/h6-8,10-11,14,16,21H,5,9,12-13,15H2,1-4H3,(H,30,35)(H2,31,32,33)/t16-/m1/s1.

What are the key properties of N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide?

N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 502.03 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3-tert-butyl-5-chlorophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 157124865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).