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

C31H37N5O3S — CID 166025510

IUPAC(3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](CC4CC4)c4cccnc4)N(C)C)ccc32)cc1
InChIInChI=1S/C31H37N5O3S/c1-22-6-11-29(12-7-22)40(38,39)36-30-13-10-24(16-27(30)20-34-36)17-28(35(2)3)21-33-31(37)18-26(15-23-8-9-23)25-5-4-14-32-19-25/h4-7,10-14,16,19-20,23,26,28H,8-9,15,17-18,21H2,1-3H3,(H,33,37)/t26-,28+/m1/s1
InChIKeyFHDIZMAZNAVWEK-IAPPQJPRSA-N
MW559.74 g/mol
LogP4.54
Rot. Bonds12

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

(3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide (PubChem CID 166025510) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is (3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name(3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide
PubChem CID166025510
Molecular FormulaC31H37N5O3S
Molecular Weight559.74 g/mol
Exact Mass559.26
IUPAC Name(3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](CC4CC4)c4cccnc4)N(C)C)ccc32)cc1
InChIInChI=1S/C31H37N5O3S/c1-22-6-11-29(12-7-22)40(38,39)36-30-13-10-24(16-27(30)20-34-36)17-28(35(2)3)21-33-31(37)18-26(15-23-8-9-23)25-5-4-14-32-19-25/h4-7,10-14,16,19-20,23,26,28H,8-9,15,17-18,21H2,1-3H3,(H,33,37)/t26-,28+/m1/s1
InChIKeyFHDIZMAZNAVWEK-IAPPQJPRSA-N
XLogP4.54
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.74
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide?
The IUPAC name of (3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide (CID 166025510) is (3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide.
What is the SMILES notation for (3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide?
The canonical SMILES for (3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](CC4CC4)c4cccnc4)N(C)C)ccc32)cc1.
What is the InChIKey of (3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide?
The InChIKey is FHDIZMAZNAVWEK-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-22-6-11-29(12-7-22)40(38,39)36-30-13-10-24(16-27(30)20-34-36)17-28(35(2)3)21-33-31(37)18-26(15-23-8-9-23)25-5-4-14-32-19-25/h4-7,10-14,16,19-20,23,26,28H,8-9,15,17-18,21H2,1-3H3,(H,33,37)/t26-,28+/m1/s1.
What are the key properties of (3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide?
(3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide has a molecular weight of 559.74 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylbutanamide is sourced from PubChem (CID 166025510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).