methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylate

C19H18Cl2FN5O3S2 — CID 25223916

About methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylate

methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 25223916) has the molecular formula C19H18Cl2FN5O3S2 and a molecular weight of 518.42 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylate
• PubChem CID: 25223916
• Molecular Formula: C19H18Cl2FN5O3S2
• Molecular Weight: 518.42 g/mol
• Exact Mass: 517.02
• IUPAC Name: methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1nccs1
• InChI: InChI=1S/C19H18Cl2FN5O3S2/c1-8-11(20)12(21)13(24-8)16(28)25-10-3-5-27(7-9(10)22)19-26-14(17-23-4-6-31-17)15(32-19)18(29)30-2/h4,6,9-10,24H,3,5,7H2,1-2H3,(H,25,28)/t9-,10+/m0/s1
• InChIKey: VOJPPYWNMOGCBW-VHSXEESVSA-N
• XLogP: 4.34
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylate (CID 25223916) is methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1nccs1.

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

The InChIKey is VOJPPYWNMOGCBW-VHSXEESVSA-N. The full InChI is InChI=1S/C19H18Cl2FN5O3S2/c1-8-11(20)12(21)13(24-8)16(28)25-10-3-5-27(7-9(10)22)19-26-14(17-23-4-6-31-17)15(32-19)18(29)30-2/h4,6,9-10,24H,3,5,7H2,1-2H3,(H,25,28)/t9-,10+/m0/s1.

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

methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 518.42 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25223916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).