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

C32H36F3N5O3S — CID 166025509

IUPAC(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](c4cncc(C)c4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=1S/C32H36F3N5O3S/c1-21-5-8-27(9-6-21)44(42,43)40-29-10-7-23(14-25(29)19-38-40)15-26(39(3)4)20-37-30(41)16-28(24-13-22(2)17-36-18-24)31(11-12-31)32(33,34)35/h5-10,13-14,17-19,26,28H,11-12,15-16,20H2,1-4H3,(H,37,41)/t26-,28-/m0/s1
InChIKeyWZKWSRBTIWMGNT-XCZPVHLTSA-N
MW627.73 g/mol
LogP5.39
Rot. Bonds11

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

(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025509) has the molecular formula C32H36F3N5O3S and a molecular weight of 627.73 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025509
Molecular FormulaC32H36F3N5O3S
Molecular Weight627.73 g/mol
Exact Mass627.25
IUPAC Name(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](c4cncc(C)c4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=1S/C32H36F3N5O3S/c1-21-5-8-27(9-6-21)44(42,43)40-29-10-7-23(14-25(29)19-38-40)15-26(39(3)4)20-37-30(41)16-28(24-13-22(2)17-36-18-24)31(11-12-31)32(33,34)35/h5-10,13-14,17-19,26,28H,11-12,15-16,20H2,1-4H3,(H,37,41)/t26-,28-/m0/s1
InChIKeyWZKWSRBTIWMGNT-XCZPVHLTSA-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 (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025509) is (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-methyl-3-pyridinyl)-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-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](c4cncc(C)c4)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-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is WZKWSRBTIWMGNT-XCZPVHLTSA-N. The full InChI is InChI=1S/C32H36F3N5O3S/c1-21-5-8-27(9-6-21)44(42,43)40-29-10-7-23(14-25(29)19-38-40)15-26(39(3)4)20-37-30(41)16-28(24-13-22(2)17-36-18-24)31(11-12-31)32(33,34)35/h5-10,13-14,17-19,26,28H,11-12,15-16,20H2,1-4H3,(H,37,41)/t26-,28-/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-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 (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(5-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).