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

C32H35F3N4O3S — CID 166025589

IUPAC(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](c4ccccc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=1S/C32H35F3N4O3S/c1-22-9-12-27(13-10-22)43(41,42)39-29-14-11-23(17-25(29)20-37-39)18-26(38(2)3)21-36-30(40)19-28(24-7-5-4-6-8-24)31(15-16-31)32(33,34)35/h4-14,17,20,26,28H,15-16,18-19,21H2,1-3H3,(H,36,40)/t26-,28-/m0/s1
InChIKeyKIOCFGHQHGGRIZ-XCZPVHLTSA-N
MW612.72 g/mol
LogP5.69
Rot. Bonds11

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

(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025589) has the molecular formula C32H35F3N4O3S and a molecular weight of 612.72 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025589
Molecular FormulaC32H35F3N4O3S
Molecular Weight612.72 g/mol
Exact Mass612.24
IUPAC Name(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](c4ccccc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=1S/C32H35F3N4O3S/c1-22-9-12-27(13-10-22)43(41,42)39-29-14-11-23(17-25(29)20-37-39)18-26(38(2)3)21-36-30(40)19-28(24-7-5-4-6-8-24)31(15-16-31)32(33,34)35/h4-14,17,20,26,28H,15-16,18-19,21H2,1-3H3,(H,36,40)/t26-,28-/m0/s1
InChIKeyKIOCFGHQHGGRIZ-XCZPVHLTSA-N
XLogP5.69
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025589) is (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenyl-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-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](c4ccccc4)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-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is KIOCFGHQHGGRIZ-XCZPVHLTSA-N. The full InChI is InChI=1S/C32H35F3N4O3S/c1-22-9-12-27(13-10-22)43(41,42)39-29-14-11-23(17-25(29)20-37-39)18-26(38(2)3)21-36-30(40)19-28(24-7-5-4-6-8-24)31(15-16-31)32(33,34)35/h4-14,17,20,26,28H,15-16,18-19,21H2,1-3H3,(H,36,40)/t26-,28-/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 612.72 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).