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

C32H37F3N6O3S — CID 166025278

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3c(C)c(C[C@@H](CNC(=O)C[C@H](c4cnc(C)nc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=1S/C32H37F3N6O3S/c1-20-6-9-26(10-7-20)45(43,44)41-29-11-8-23(21(2)27(29)19-39-41)14-25(40(4)5)18-38-30(42)15-28(24-16-36-22(3)37-17-24)31(12-13-31)32(33,34)35/h6-11,16-17,19,25,28H,12-15,18H2,1-5H3,(H,38,42)/t25-,28+/m0/s1
InChIKeyZURCBGCRZXEHCJ-LBNVMWSVSA-N
MW642.75 g/mol
LogP5.09
Rot. Bonds11

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

(3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025278) has the molecular formula C32H37F3N6O3S and a molecular weight of 642.75 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025278
Molecular FormulaC32H37F3N6O3S
Molecular Weight642.75 g/mol
Exact Mass642.26
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3c(C)c(C[C@@H](CNC(=O)C[C@H](c4cnc(C)nc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=1S/C32H37F3N6O3S/c1-20-6-9-26(10-7-20)45(43,44)41-29-11-8-23(21(2)27(29)19-39-41)14-25(40(4)5)18-38-30(42)15-28(24-16-36-22(3)37-17-24)31(12-13-31)32(33,34)35/h6-11,16-17,19,25,28H,12-15,18H2,1-5H3,(H,38,42)/t25-,28+/m0/s1
InChIKeyZURCBGCRZXEHCJ-LBNVMWSVSA-N
XLogP5.09
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(2-((2R,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indol-1-yl)acetyl)-4-fluoropyrrolidin-2-yl)ethyl) benzenesulfonamide
CID 138626398
US10822352, Comp No. 510
CID 139314386
3-(difluoromethyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindazole-4-carboxamide
CID 155922263
(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)-3-cyclopropyl-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(pyridin-3-yl)propanamide
CID 166025364
(R)-4-cyclopropyl-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(pyridin-3-yl)butanamide
CID 166025510
(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(2-methylpyridin-4-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025292
(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(6-methylpyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025310
(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025331
(3S)-N-[(2S)-2-dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(pyridin-4-yl)-3-[1-(trifluoromethyl)cyclopropyl]propenamide
CID 166025334
(R)-N-((S)-3-(6-chloro-H-indazol-5-yl)-2-(dimethylamino)propyl)-3-(2-methylpyrimidin-5-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 166025353

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025278) is (3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ccc(S(=O)(=O)n2ncc3c(C)c(C[C@@H](CNC(=O)C[C@H](c4cnc(C)nc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is ZURCBGCRZXEHCJ-LBNVMWSVSA-N. The full InChI is InChI=1S/C32H37F3N6O3S/c1-20-6-9-26(10-7-20)45(43,44)41-29-11-8-23(21(2)27(29)19-39-41)14-25(40(4)5)18-38-30(42)15-28(24-16-36-22(3)37-17-24)31(12-13-31)32(33,34)35/h6-11,16-17,19,25,28H,12-15,18H2,1-5H3,(H,38,42)/t25-,28+/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 642.75 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).