(2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid

C27H27ClF3N3O7S2 — CID 158792831

About (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid

(2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 158792831) has the molecular formula C27H27ClF3N3O7S2 and a molecular weight of 662.11 g/mol. Its IUPAC name is (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 158792831
• Molecular Formula: C27H27ClF3N3O7S2
• Molecular Weight: 662.11 g/mol
• Exact Mass: 661.09
• IUPAC Name: (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)[C@H](N)CO)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26ClN3O5S2.C2HF3O2/c1-34-22-7-3-6-20-25(22)19(15-36(32,33)24-11-10-23(26)35-24)28-29(20)13-17-5-2-4-16(12-17)8-9-21(31)18(27)14-30;3-2(4,5)1(6)7/h2-7,10-12,18,30H,8-9,13-15,27H2,1H3;(H,6,7)/t18-;/m1./s1
• InChIKey: UZZUFGQPTVGIOT-GMUIIQOCSA-N
• XLogP: 4.24
• TPSA: 161.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.11
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid (CID 158792831) is (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid is COc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)[C@H](N)CO)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is UZZUFGQPTVGIOT-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H26ClN3O5S2.C2HF3O2/c1-34-22-7-3-6-20-25(22)19(15-36(32,33)24-11-10-23(26)35-24)28-29(20)13-17-5-2-4-16(12-17)8-9-21(31)18(27)14-30;3-2(4,5)1(6)7/h2-7,10-12,18,30H,8-9,13-15,27H2,1H3;(H,6,7)/t18-;/m1./s1.

What are the key properties of (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid?

(2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 662.11 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158792831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).