(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide

C27H32N6O4S — CID 98345134

About (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide

(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide (PubChem CID 98345134) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide
• PubChem CID: 98345134
• Molecular Formula: C27H32N6O4S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.22
• IUPAC Name: (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide
• SMILES: Cc1ccnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)nn(CC(=O)N4CCc5ccccc54)c3C)C2)c1
• InChI: InChI=1S/C27H32N6O4S/c1-18-10-12-28-24(15-18)29-27(35)22-8-6-13-31(16-22)38(36,37)26-19(2)30-33(20(26)3)17-25(34)32-14-11-21-7-4-5-9-23(21)32/h4-5,7,9-10,12,15,22H,6,8,11,13-14,16-17H2,1-3H3,(H,28,29,35)/t22-/m0/s1
• InChIKey: WRAZYDHMZHQNSD-QFIPXVFZSA-N
• XLogP: 2.83
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide (CID 98345134) is (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide is Cc1ccnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)nn(CC(=O)N4CCc5ccccc54)c3C)C2)c1.

What is the InChIKey of (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide?

The InChIKey is WRAZYDHMZHQNSD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-18-10-12-28-24(15-18)29-27(35)22-8-6-13-31(16-22)38(36,37)26-19(2)30-33(20(26)3)17-25(34)32-14-11-21-7-4-5-9-23(21)32/h4-5,7,9-10,12,15,22H,6,8,11,13-14,16-17H2,1-3H3,(H,28,29,35)/t22-/m0/s1.

What are the key properties of (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide?

(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 98345134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).