2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C27H35Cl2N5O3S — CID 15942493

About 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 15942493) has the molecular formula C27H35Cl2N5O3S and a molecular weight of 580.58 g/mol. Its IUPAC name is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• PubChem CID: 15942493
• Molecular Formula: C27H35Cl2N5O3S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 579.18
• IUPAC Name: 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• SMILES: Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCCC2=O)CC1
• InChI: InChI=1S/C27H35Cl2N5O3S/c1-18-14-22(28)31-26(29)25(18)27(37)30-9-5-19(2)32-11-6-21(7-12-32)34(15-20-8-13-38-17-20)24(36)16-33-10-3-4-23(33)35/h8,13-14,17,19,21H,3-7,9-12,15-16H2,1-2H3,(H,30,37)/t19-/m1/s1
• InChIKey: MCNHWZCHCFCFRL-LJQANCHMSA-N
• XLogP: 4.38
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	4.38
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 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The IUPAC name of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 15942493) is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

What is the SMILES notation for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The canonical SMILES for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCCC2=O)CC1.

What is the InChIKey of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The InChIKey is MCNHWZCHCFCFRL-LJQANCHMSA-N. The full InChI is InChI=1S/C27H35Cl2N5O3S/c1-18-14-22(28)31-26(29)25(18)27(37)30-9-5-19(2)32-11-6-21(7-12-32)34(15-20-8-13-38-17-20)24(36)16-33-10-3-4-23(33)35/h8,13-14,17,19,21H,3-7,9-12,15-16H2,1-2H3,(H,30,37)/t19-/m1/s1.

What are the key properties of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 580.58 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 15942493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).