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

C30H35N5O3S — CID 166025364

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

(3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide (PubChem CID 166025364) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide
• PubChem CID: 166025364
• Molecular Formula: C30H35N5O3S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.25
• IUPAC Name: (3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4cccnc4)C4CC4)N(C)C)ccc32)cc1
• InChI: InChI=1S/C30H35N5O3S/c1-21-6-11-27(12-7-21)39(37,38)35-29-13-8-22(15-25(29)19-33-35)16-26(34(2)3)20-32-30(36)17-28(23-9-10-23)24-5-4-14-31-18-24/h4-8,11-15,18-19,23,26,28H,9-10,16-17,20H2,1-3H3,(H,32,36)/t26-,28-/m0/s1
• InChIKey: URMPGMIPIWQNKA-XCZPVHLTSA-N
• XLogP: 4.15
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide?

The IUPAC name of (3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide (CID 166025364) is (3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide.

What is the SMILES notation for (3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide?

The canonical SMILES for (3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4cccnc4)C4CC4)N(C)C)ccc32)cc1.

What is the InChIKey of (3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide?

The InChIKey is URMPGMIPIWQNKA-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-21-6-11-27(12-7-21)39(37,38)35-29-13-8-22(15-25(29)19-33-35)16-26(34(2)3)20-32-30(36)17-28(23-9-10-23)24-5-4-14-31-18-24/h4-8,11-15,18-19,23,26,28H,9-10,16-17,20H2,1-3H3,(H,32,36)/t26-,28-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide?

(3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide has a molecular weight of 545.71 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 166025364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).