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

C27H26ClF4N5O6S2 — CID 66664206

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

(2S,4S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66664206) has the molecular formula C27H26ClF4N5O6S2 and a molecular weight of 692.11 g/mol. Its IUPAC name is (2S,4S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,4S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66664206
• Molecular Formula: C27H26ClF4N5O6S2
• Molecular Weight: 692.11 g/mol
• Exact Mass: 691.09
• IUPAC Name: (2S,4S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2C[C@H](F)CN2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H25ClFN5O4S2.C2HF3O2/c1-36-20-7-3-6-19-23(20)24(31-38(34,35)22-9-8-21(26)37-22)30-32(19)14-16-5-2-4-15(10-16)12-29-25(33)18-11-17(27)13-28-18;3-2(4,5)1(6)7/h2-10,17-18,28H,11-14H2,1H3,(H,29,33)(H,30,31);(H,6,7)/t17-,18-;/m0./s1
• InChIKey: KPPSCOQPVVGMSW-APTPAJQOSA-N
• XLogP: 4.56
• TPSA: 151.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.11
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 66664206) is (2S,4S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S,4S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2C[C@H](F)CN2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is KPPSCOQPVVGMSW-APTPAJQOSA-N. The full InChI is InChI=1S/C25H25ClFN5O4S2.C2HF3O2/c1-36-20-7-3-6-19-23(20)24(31-38(34,35)22-9-8-21(26)37-22)30-32(19)14-16-5-2-4-15(10-16)12-29-25(33)18-11-17(27)13-28-18;3-2(4,5)1(6)7/h2-10,17-18,28H,11-14H2,1H3,(H,29,33)(H,30,31);(H,6,7)/t17-,18-;/m0./s1.

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

(2S,4S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 692.11 g/mol, XLogP of 4.56, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66664206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).