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

C31H34F3N5O3S — CID 166025334

IUPACN-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)CC(c4ccncc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=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
InChIKeyZMSLDUMYUFYSLG-PVCWFJFTSA-N
MW613.71 g/mol
LogP5.08
Rot. Bonds11

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

N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025334) has the molecular formula C31H34F3N5O3S and a molecular weight of 613.71 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025334
Molecular FormulaC31H34F3N5O3S
Molecular Weight613.71 g/mol
Exact Mass613.23
IUPAC NameN-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)CC(c4ccncc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=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
InChIKeyZMSLDUMYUFYSLG-PVCWFJFTSA-N
XLogP5.08
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1R,2R)-N-[4-[6-(difluoromethyl)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide
CID 67425408
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(4-fluorophenyl)butanamide
CID 166025427
(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(3-fluorophenyl)butanamide
CID 166025437
(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-6-yl)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025497
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(5-methylpyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025509
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-phenyl-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025589
US10385036, Example 26
CID 135334811
(S)-N-((S)-3-(1H-indazol-5-yl)-2-(piperidin-1-yl)propyl)-3-phenylbutanamide
CID 166025303
(S)-N-((S)-3-(1H-indazol-5-yl)-2-(pyrrolidin-1-yl)propyl)-3-phenylbutanamide
CID 166025327
(S)-3-cyclopropyl-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(pyridin-3-yl)propanamide
CID 166025364
(S)-N-((S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl)-3-phenylbutanamide
CID 166025473
(S)-N-(2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-methyl-3-phenylbutanamide
CID 166025489

Frequently Asked Questions

What is the IUPAC name of 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 N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025334) is 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 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 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)CC(c4ccncc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1.
What is the InChIKey of 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-PVCWFJFTSA-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 N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
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 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 166025334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).