(3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C23H25F3N6O4S — CID 175711634

About (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 175711634) has the molecular formula C23H25F3N6O4S and a molecular weight of 538.55 g/mol. Its IUPAC name is (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 175711634
• Molecular Formula: C23H25F3N6O4S
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.16
• IUPAC Name: (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(NS(=O)(=O)CC5CC5)cccc34)n2)C1
• InChI: InChI=1S/C23H25F3N6O4S/c24-23(25,26)17-10-28-21(29-14-3-2-8-32(11-14)22(33)34)30-19(17)16-9-27-20-15(16)4-1-5-18(20)31-37(35,36)12-13-6-7-13/h1,4-5,9-10,13-14,27,31H,2-3,6-8,11-12H2,(H,33,34)(H,28,29,30)/t14-/m0/s1
• InChIKey: ZOKGIIXQRNJVGI-AWEZNQCLSA-N
• XLogP: 4.35
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 175711634) is (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(NS(=O)(=O)CC5CC5)cccc34)n2)C1.

What is the InChIKey of (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is ZOKGIIXQRNJVGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25F3N6O4S/c24-23(25,26)17-10-28-21(29-14-3-2-8-32(11-14)22(33)34)30-19(17)16-9-27-20-15(16)4-1-5-18(20)31-37(35,36)12-13-6-7-13/h1,4-5,9-10,13-14,27,31H,2-3,6-8,11-12H2,(H,33,34)(H,28,29,30)/t14-/m0/s1.

What are the key properties of (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

(3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 538.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175711634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).