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

C34H36FN7O6S — CID 129132508

IUPACN-[(3S)-5-cyano-1-(4-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ncccc1[C@]1(NC(=O)N2CCN(C3CCN(C4COC4)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C34H36FN7O6S/c1-47-31-28(3-2-12-37-31)34(38-33(44)41-17-15-40(16-18-41)25-10-13-39(14-11-25)26-21-48-22-26)29-19-23(20-36)4-9-30(29)42(32(34)43)49(45,46)27-7-5-24(35)6-8-27/h2-9,12,19,25-26H,10-11,13-18,21-22H2,1H3,(H,38,44)/t34-/m1/s1
InChIKeyBNRUWDNRWWEOBX-UUWRZZSWSA-N
MW689.77 g/mol
LogP2.27
Rot. Bonds7

About N-[(3S)-5-cyano-1-(4-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-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide (PubChem CID 129132508) has the molecular formula C34H36FN7O6S and a molecular weight of 689.77 g/mol. Its IUPAC name is N-[(3S)-5-cyano-1-(4-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 NameN-[(3S)-5-cyano-1-(4-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
PubChem CID129132508
Molecular FormulaC34H36FN7O6S
Molecular Weight689.77 g/mol
Exact Mass689.24
IUPAC NameN-[(3S)-5-cyano-1-(4-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ncccc1[C@]1(NC(=O)N2CCN(C3CCN(C4COC4)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C34H36FN7O6S/c1-47-31-28(3-2-12-37-31)34(38-33(44)41-17-15-40(16-18-41)25-10-13-39(14-11-25)26-21-48-22-26)29-19-23(20-36)4-9-30(29)42(32(34)43)49(45,46)27-7-5-24(35)6-8-27/h2-9,12,19,25-26H,10-11,13-18,21-22H2,1H3,(H,38,44)/t34-/m1/s1
InChIKeyBNRUWDNRWWEOBX-UUWRZZSWSA-N
XLogP2.27
TPSA148.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.77
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-cyano-1-(4-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-fluorophenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide (CID 129132508) is N-[(3S)-5-cyano-1-(4-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-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-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(F)cc2)c2ccc(C#N)cc21.
What is the InChIKey of N-[(3S)-5-cyano-1-(4-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 BNRUWDNRWWEOBX-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H36FN7O6S/c1-47-31-28(3-2-12-37-31)34(38-33(44)41-17-15-40(16-18-41)25-10-13-39(14-11-25)26-21-48-22-26)29-19-23(20-36)4-9-30(29)42(32(34)43)49(45,46)27-7-5-24(35)6-8-27/h2-9,12,19,25-26H,10-11,13-18,21-22H2,1H3,(H,38,44)/t34-/m1/s1.
What are the key properties of N-[(3S)-5-cyano-1-(4-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-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 689.77 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-cyano-1-(4-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 129132508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).