N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide

C35H35FN8O6S — CID 86272341

About N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide

N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide (PubChem CID 86272341) has the molecular formula C35H35FN8O6S and a molecular weight of 714.78 g/mol. Its IUPAC name is N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 86272341
• Molecular Formula: C35H35FN8O6S
• Molecular Weight: 714.78 g/mol
• Exact Mass: 714.24
• IUPAC Name: N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
• SMILES: COc1ncccc1[C@]1(NC(=O)N2CCN(C3CCN(C4COC4)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(C#N)cc2F)c2ccc(C#N)cc21
• InChI: InChI=1S/C35H35FN8O6S/c1-49-32-27(3-2-10-39-32)35(40-34(46)43-15-13-42(14-16-43)25-8-11-41(12-9-25)26-21-50-22-26)28-17-23(19-37)4-6-30(28)44(33(35)45)51(47,48)31-7-5-24(20-38)18-29(31)36/h2-7,10,17-18,25-26H,8-9,11-16,21-22H2,1H3,(H,40,46)/t35-/m1/s1
• InChIKey: MPEBVFVAWLWWOR-PGUFJCEWSA-N
• XLogP: 2.14
• TPSA: 172.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.78
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide (CID 86272341) is N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide is COc1ncccc1[C@]1(NC(=O)N2CCN(C3CCN(C4COC4)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(C#N)cc2F)c2ccc(C#N)cc21.

What is the InChIKey of N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide?

The InChIKey is MPEBVFVAWLWWOR-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H35FN8O6S/c1-49-32-27(3-2-10-39-32)35(40-34(46)43-15-13-42(14-16-43)25-8-11-41(12-9-25)26-21-50-22-26)28-17-23(19-37)4-6-30(28)44(33(35)45)51(47,48)31-7-5-24(20-38)18-29(31)36/h2-7,10,17-18,25-26H,8-9,11-16,21-22H2,1H3,(H,40,46)/t35-/m1/s1.

What are the key properties of N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide?

N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide has a molecular weight of 714.78 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-5-cyano-1-(4-cyano-2-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 86272341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).