4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide

C27H28ClF2N5O3 — CID 176590906

About 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide

4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 176590906) has the molecular formula C27H28ClF2N5O3 and a molecular weight of 544.00 g/mol. Its IUPAC name is 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide
• PubChem CID: 176590906
• Molecular Formula: C27H28ClF2N5O3
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.18
• IUPAC Name: 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(-c2cc([C@@H]3CN(Cc4ccc(OC)cc4)[C@@H](CF)CN3C(C)=O)cc(Cl)n2)cc(F)n1
• InChI: InChI=1S/C27H28ClF2N5O3/c1-16(36)35-14-20(12-29)34(13-17-4-6-21(38-3)7-5-17)15-24(35)19-9-22(32-25(28)10-19)18-8-23(27(37)31-2)33-26(30)11-18/h4-11,20,24H,12-15H2,1-3H3,(H,31,37)/t20-,24-/m0/s1
• InChIKey: GFWSOUZTSSLYQV-RDPSFJRHSA-N
• XLogP: 4.05
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide (CID 176590906) is 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(-c2cc([C@@H]3CN(Cc4ccc(OC)cc4)[C@@H](CF)CN3C(C)=O)cc(Cl)n2)cc(F)n1.

What is the InChIKey of 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide?

The InChIKey is GFWSOUZTSSLYQV-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H28ClF2N5O3/c1-16(36)35-14-20(12-29)34(13-17-4-6-21(38-3)7-5-17)15-24(35)19-9-22(32-25(28)10-19)18-8-23(27(37)31-2)33-26(30)11-18/h4-11,20,24H,12-15H2,1-3H3,(H,31,37)/t20-,24-/m0/s1.

What are the key properties of 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide?

4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 544.00 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 176590906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).