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

C32H36F3N5O3S — CID 166025310

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4ccc(C)nc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=1S/C32H36F3N5O3S/c1-21-5-10-27(11-6-21)44(42,43)40-29-12-8-23(15-25(29)19-38-40)16-26(39(3)4)20-37-30(41)17-28(24-9-7-22(2)36-18-24)31(13-14-31)32(33,34)35/h5-12,15,18-19,26,28H,13-14,16-17,20H2,1-4H3,(H,37,41)/t26-,28+/m0/s1
InChIKeyZYXMEXVQADDFCD-XTEPFMGCSA-N
MW627.73 g/mol
LogP5.39
Rot. Bonds11

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

(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025310) has the molecular formula C32H36F3N5O3S and a molecular weight of 627.73 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025310
Molecular FormulaC32H36F3N5O3S
Molecular Weight627.73 g/mol
Exact Mass627.25
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4ccc(C)nc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=1S/C32H36F3N5O3S/c1-21-5-10-27(11-6-21)44(42,43)40-29-12-8-23(15-25(29)19-38-40)16-26(39(3)4)20-37-30(41)17-28(24-9-7-22(2)36-18-24)31(13-14-31)32(33,34)35/h5-12,15,18-19,26,28H,13-14,16-17,20H2,1-4H3,(H,37,41)/t26-,28+/m0/s1
InChIKeyZYXMEXVQADDFCD-XTEPFMGCSA-N
XLogP5.39
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.73
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025310) is (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4ccc(C)nc4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is ZYXMEXVQADDFCD-XTEPFMGCSA-N. The full InChI is InChI=1S/C32H36F3N5O3S/c1-21-5-10-27(11-6-21)44(42,43)40-29-12-8-23(15-25(29)19-38-40)16-26(39(3)4)20-37-30(41)17-28(24-9-7-22(2)36-18-24)31(13-14-31)32(33,34)35/h5-12,15,18-19,26,28H,13-14,16-17,20H2,1-4H3,(H,37,41)/t26-,28+/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 627.73 g/mol, XLogP of 5.39, 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-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).