(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid

C26H27ClF3N5O6S2 — CID 66664419

About (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 66664419) has the molecular formula C26H27ClF3N5O6S2 and a molecular weight of 662.11 g/mol. Its IUPAC name is (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66664419
• Molecular Formula: C26H27ClF3N5O6S2
• Molecular Weight: 662.11 g/mol
• Exact Mass: 661.10
• IUPAC Name: (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN(C)[C@@H](C)C(N)=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26ClN5O4S2.C2HF3O2/c1-15(23(26)31)29(2)13-16-6-4-7-17(12-16)14-30-18-8-5-9-19(34-3)22(18)24(27-30)28-36(32,33)21-11-10-20(25)35-21;3-2(4,5)1(6)7/h4-12,15H,13-14H2,1-3H3,(H2,26,31)(H,27,28);(H,6,7)/t15-;/m0./s1
• InChIKey: IPKLSGQPYCMJIU-RSAXXLAASA-N
• XLogP: 4.55
• TPSA: 156.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.11
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid (CID 66664419) is (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN(C)[C@@H](C)C(N)=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is IPKLSGQPYCMJIU-RSAXXLAASA-N. The full InChI is InChI=1S/C24H26ClN5O4S2.C2HF3O2/c1-15(23(26)31)29(2)13-16-6-4-7-17(12-16)14-30-18-8-5-9-19(34-3)22(18)24(27-30)28-36(32,33)21-11-10-20(25)35-21;3-2(4,5)1(6)7/h4-12,15H,13-14H2,1-3H3,(H2,26,31)(H,27,28);(H,6,7)/t15-;/m0./s1.

What are the key properties of (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 662.11 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl-methylamino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66664419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).