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

C31H33F4N5O3S — CID 166025442

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

(3R)-N-[(2S)-2-(dimethylamino)-3-[4-fluoro-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025442) has the molecular formula C31H33F4N5O3S and a molecular weight of 631.70 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-[4-fluoro-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-2-(dimethylamino)-3-[4-fluoro-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
• PubChem CID: 166025442
• Molecular Formula: C31H33F4N5O3S
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.22
• IUPAC Name: (3R)-N-[(2S)-2-(dimethylamino)-3-[4-fluoro-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
• SMILES: Cc1ccc(S(=O)(=O)n2ncc3c(F)c(C[C@@H](CNC(=O)C[C@H](c4cccnc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
• InChI: InChI=1S/C31H33F4N5O3S/c1-20-6-9-24(10-7-20)44(42,43)40-27-11-8-21(29(32)25(27)19-38-40)15-23(39(2)3)18-37-28(41)16-26(22-5-4-14-36-17-22)30(12-13-30)31(33,34)35/h4-11,14,17,19,23,26H,12-13,15-16,18H2,1-3H3,(H,37,41)/t23-,26+/m0/s1
• InChIKey: NLVQZUUINVIBQR-JYFHCDHNSA-N
• XLogP: 5.22
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[4-fluoro-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025442) is (3R)-N-[(2S)-2-(dimethylamino)-3-[4-fluoro-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

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

The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-[4-fluoro-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ccc(S(=O)(=O)n2ncc3c(F)c(C[C@@H](CNC(=O)C[C@H](c4cccnc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1.

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

The InChIKey is NLVQZUUINVIBQR-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H33F4N5O3S/c1-20-6-9-24(10-7-20)44(42,43)40-27-11-8-21(29(32)25(27)19-38-40)15-23(39(2)3)18-37-28(41)16-26(22-5-4-14-36-17-22)30(12-13-30)31(33,34)35/h4-11,14,17,19,23,26H,12-13,15-16,18H2,1-3H3,(H,37,41)/t23-,26+/m0/s1.

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

(3R)-N-[(2S)-2-(dimethylamino)-3-[4-fluoro-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 631.70 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-2-(dimethylamino)-3-[4-fluoro-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).