N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide

C27H33ClFN5O3 — CID 137159780

About N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide

N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide (PubChem CID 137159780) has the molecular formula C27H33ClFN5O3 and a molecular weight of 530.04 g/mol. Its IUPAC name is N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide
• PubChem CID: 137159780
• Molecular Formula: C27H33ClFN5O3
• Molecular Weight: 530.04 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide
• SMILES: CCC[C@@H](C)Oc1ccc(-c2nc(-c3cc(CNC(=O)C(CC)(CC)CF)ccc3Cl)[nH]c(=O)n2)cn1
• InChI: InChI=1S/C27H33ClFN5O3/c1-5-8-17(4)37-22-12-10-19(15-30-22)23-32-24(34-26(36)33-23)20-13-18(9-11-21(20)28)14-31-25(35)27(6-2,7-3)16-29/h9-13,15,17H,5-8,14,16H2,1-4H3,(H,31,35)(H,32,33,34,36)/t17-/m1/s1
• InChIKey: AZLVTXGBESYSBU-QGZVFWFLSA-N
• XLogP: 5.51
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.04
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide?

The IUPAC name of N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide (CID 137159780) is N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide.

What is the SMILES notation for N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide?

The canonical SMILES for N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide is CCC[C@@H](C)Oc1ccc(-c2nc(-c3cc(CNC(=O)C(CC)(CC)CF)ccc3Cl)[nH]c(=O)n2)cn1.

What is the InChIKey of N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide?

The InChIKey is AZLVTXGBESYSBU-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H33ClFN5O3/c1-5-8-17(4)37-22-12-10-19(15-30-22)23-32-24(34-26(36)33-23)20-13-18(9-11-21(20)28)14-31-25(35)27(6-2,7-3)16-29/h9-13,15,17H,5-8,14,16H2,1-4H3,(H,31,35)(H,32,33,34,36)/t17-/m1/s1.

What are the key properties of N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide?

N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide has a molecular weight of 530.04 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide is sourced from PubChem (CID 137159780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).