(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C31H34F3N5O3S — CID 166025397

About (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025397) has the molecular formula C31H34F3N5O3S and a molecular weight of 613.71 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
• PubChem CID: 166025397
• Molecular Formula: C31H34F3N5O3S
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.23
• IUPAC Name: (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
• SMILES: Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](c4ccncc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
• InChI: InChI=1S/C31H34F3N5O3S/c1-21-4-7-26(8-5-21)43(41,42)39-28-9-6-22(16-24(28)19-37-39)17-25(38(2)3)20-36-29(40)18-27(23-10-14-35-15-11-23)30(12-13-30)31(32,33)34/h4-11,14-16,19,25,27H,12-13,17-18,20H2,1-3H3,(H,36,40)/t25-,27-/m0/s1
• InChIKey: ZMSLDUMYUFYSLG-BDYUSTAISA-N
• XLogP: 5.08
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?

The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025397) is (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

What is the SMILES notation for (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?

The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](c4ccncc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1.

What is the InChIKey of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?

The InChIKey is ZMSLDUMYUFYSLG-BDYUSTAISA-N. The full InChI is InChI=1S/C31H34F3N5O3S/c1-21-4-7-26(8-5-21)43(41,42)39-28-9-6-22(16-24(28)19-37-39)17-25(38(2)3)20-36-29(40)18-27(23-10-14-35-15-11-23)30(12-13-30)31(32,33)34/h4-11,14-16,19,25,27H,12-13,17-18,20H2,1-3H3,(H,36,40)/t25-,27-/m0/s1.

What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?

(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 613.71 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).