3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide

C27H33FN4O3S — CID 70213384

About 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide

3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide (PubChem CID 70213384) has the molecular formula C27H33FN4O3S and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide
• PubChem CID: 70213384
• Molecular Formula: C27H33FN4O3S
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.23
• IUPAC Name: 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)C2=CC(C(=O)N[C@@H](Cc3cccc(F)c3)[C@H](O)[C@H]3CCCN3)CC=C2)n1
• InChI: InChI=1S/C27H33FN4O3S/c1-17-16-36-24(30-17)15-32(2)27(35)20-8-4-7-19(14-20)26(34)31-23(25(33)22-10-5-11-29-22)13-18-6-3-9-21(28)12-18/h3-4,6,8-9,12,14,16,19,22-23,25,29,33H,5,7,10-11,13,15H2,1-2H3,(H,31,34)/t19?,22-,23+,25-/m1/s1
• InChIKey: JBDXUJMZCRRHNU-VMWWBISYSA-N
• XLogP: 2.89
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide (CID 70213384) is 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)C2=CC(C(=O)N[C@@H](Cc3cccc(F)c3)[C@H](O)[C@H]3CCCN3)CC=C2)n1.

What is the InChIKey of 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide?

The InChIKey is JBDXUJMZCRRHNU-VMWWBISYSA-N. The full InChI is InChI=1S/C27H33FN4O3S/c1-17-16-36-24(30-17)15-32(2)27(35)20-8-4-7-19(14-20)26(34)31-23(25(33)22-10-5-11-29-22)13-18-6-3-9-21(28)12-18/h3-4,6,8-9,12,14,16,19,22-23,25,29,33H,5,7,10-11,13,15H2,1-2H3,(H,31,34)/t19?,22-,23+,25-/m1/s1.

What are the key properties of 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide?

3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide has a molecular weight of 512.65 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-1-N-methyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-1,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 70213384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).