5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide

C25H30Cl2N4O3 — CID 118542577

About 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide

5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 118542577) has the molecular formula C25H30Cl2N4O3 and a molecular weight of 505.45 g/mol. Its IUPAC name is 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
• PubChem CID: 118542577
• Molecular Formula: C25H30Cl2N4O3
• Molecular Weight: 505.45 g/mol
• Exact Mass: 504.17
• IUPAC Name: 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
• SMILES: Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCO4)[C@@H](C)C3)c2C)cc1Cl
• InChI: InChI=1S/C25H30Cl2N4O3/c1-15-13-30(6-7-31(15)25(33)23-5-4-8-34-23)14-19-9-20(26)11-22(16(19)2)29-24(32)18-10-21(27)17(3)28-12-18/h9-12,15,23H,4-8,13-14H2,1-3H3,(H,29,32)/t15-,23-/m0/s1
• InChIKey: XVGTUBJIMYRFHI-WNSKOXEYSA-N
• XLogP: 4.47
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide (CID 118542577) is 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCO4)[C@@H](C)C3)c2C)cc1Cl.

What is the InChIKey of 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?

The InChIKey is XVGTUBJIMYRFHI-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O3/c1-15-13-30(6-7-31(15)25(33)23-5-4-8-34-23)14-19-9-20(26)11-22(16(19)2)29-24(32)18-10-21(27)17(3)28-12-18/h9-12,15,23H,4-8,13-14H2,1-3H3,(H,29,32)/t15-,23-/m0/s1.

What are the key properties of 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?

5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 505.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 118542577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).