(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C31H34ClF3N6O3S — CID 166025353

IUPAC(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4cnc(C)nc4)C4(C(F)(F)F)CC4)N(C)C)c(Cl)cc32)cc1
InChIInChI=1S/C31H34ClF3N6O3S/c1-19-5-7-25(8-6-19)45(43,44)41-28-14-27(32)21(11-22(28)17-39-41)12-24(40(3)4)18-38-29(42)13-26(23-15-36-20(2)37-16-23)30(9-10-30)31(33,34)35/h5-8,11,14-17,24,26H,9-10,12-13,18H2,1-4H3,(H,38,42)/t24-,26+/m0/s1
InChIKeyLLKALKQERXMDRN-AZGAKELHSA-N
MW663.17 g/mol
LogP5.44
Rot. Bonds11

About (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025353) has the molecular formula C31H34ClF3N6O3S and a molecular weight of 663.17 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025353
Molecular FormulaC31H34ClF3N6O3S
Molecular Weight663.17 g/mol
Exact Mass662.21
IUPAC Name(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4cnc(C)nc4)C4(C(F)(F)F)CC4)N(C)C)c(Cl)cc32)cc1
InChIInChI=1S/C31H34ClF3N6O3S/c1-19-5-7-25(8-6-19)45(43,44)41-28-14-27(32)21(11-22(28)17-39-41)12-24(40(3)4)18-38-29(42)13-26(23-15-36-20(2)37-16-23)30(9-10-30)31(33,34)35/h5-8,11,14-17,24,26H,9-10,12-13,18H2,1-4H3,(H,38,42)/t24-,26+/m0/s1
InChIKeyLLKALKQERXMDRN-AZGAKELHSA-N
XLogP5.44
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.17
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025353) is (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4cnc(C)nc4)C4(C(F)(F)F)CC4)N(C)C)c(Cl)cc32)cc1.
What is the InChIKey of (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is LLKALKQERXMDRN-AZGAKELHSA-N. The full InChI is InChI=1S/C31H34ClF3N6O3S/c1-19-5-7-25(8-6-19)45(43,44)41-28-14-27(32)21(11-22(28)17-39-41)12-24(40(3)4)18-38-29(42)13-26(23-15-36-20(2)37-16-23)30(9-10-30)31(33,34)35/h5-8,11,14-17,24,26H,9-10,12-13,18H2,1-4H3,(H,38,42)/t24-,26+/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 663.17 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).