ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate

C24H26Cl2FN5O4S — CID 46234611

About ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate

ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate (PubChem CID 46234611) has the molecular formula C24H26Cl2FN5O4S and a molecular weight of 570.47 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
• PubChem CID: 46234611
• Molecular Formula: C24H26Cl2FN5O4S
• Molecular Weight: 570.47 g/mol
• Exact Mass: 569.11
• IUPAC Name: ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OCC)C2)nc1-c1ncccc1F
• InChI: InChI=1S/C24H26Cl2FN5O4S/c1-4-35-15-11-32(10-8-14(15)30-22(33)19-17(26)16(25)12(3)29-19)24-31-20(18-13(27)7-6-9-28-18)21(37-24)23(34)36-5-2/h6-7,9,14-15,29H,4-5,8,10-11H2,1-3H3,(H,30,33)/t14-,15+/m1/s1
• InChIKey: HIMBTAJPQBEGJQ-CABCVRRESA-N
• XLogP: 4.88
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate (CID 46234611) is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OCC)C2)nc1-c1ncccc1F.

What is the InChIKey of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?

The InChIKey is HIMBTAJPQBEGJQ-CABCVRRESA-N. The full InChI is InChI=1S/C24H26Cl2FN5O4S/c1-4-35-15-11-32(10-8-14(15)30-22(33)19-17(26)16(25)12(3)29-19)24-31-20(18-13(27)7-6-9-28-18)21(37-24)23(34)36-5-2/h6-7,9,14-15,29H,4-5,8,10-11H2,1-3H3,(H,30,33)/t14-,15+/m1/s1.

What are the key properties of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?

ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate has a molecular weight of 570.47 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46234611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).