(2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C27H23F3N4O2S2 — CID 59138558

About (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

(2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 59138558) has the molecular formula C27H23F3N4O2S2 and a molecular weight of 556.64 g/mol. Its IUPAC name is (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 59138558
• Molecular Formula: C27H23F3N4O2S2
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.12
• IUPAC Name: (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
• SMILES: C[C@@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCC(F)(F)C3)cc2)s1
• InChI: InChI=1S/C27H23F3N4O2S2/c1-16(24(35)32-26-33-31-15-37-26)23(19-3-2-4-20(28)13-19)22-10-9-21(38-22)17-5-7-18(8-6-17)25(36)34-12-11-27(29,30)14-34/h2-10,13,15-16,23H,11-12,14H2,1H3,(H,32,33,35)/t16-,23-/m1/s1
• InChIKey: XBHCVLKYGOMQBI-WAIKUNEKSA-N
• XLogP: 6.29
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?

The IUPAC name of (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 59138558) is (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

What is the SMILES notation for (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?

The canonical SMILES for (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is C[C@@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCC(F)(F)C3)cc2)s1.

What is the InChIKey of (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?

The InChIKey is XBHCVLKYGOMQBI-WAIKUNEKSA-N. The full InChI is InChI=1S/C27H23F3N4O2S2/c1-16(24(35)32-26-33-31-15-37-26)23(19-3-2-4-20(28)13-19)22-10-9-21(38-22)17-5-7-18(8-6-17)25(36)34-12-11-27(29,30)14-34/h2-10,13,15-16,23H,11-12,14H2,1H3,(H,32,33,35)/t16-,23-/m1/s1.

What are the key properties of (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?

(2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 556.64 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 59138558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).