N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide

C36H40FN7O5S — CID 118514149

IUPACN-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
SMILESCCOc1ncccc1[C@@]1(NC(=O)N2CC3(C2)CN(C2CCN(C(C)C)CC2)C3)C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C36H40FN7O5S/c1-4-49-32-29(6-5-15-39-32)36(40-34(46)43-22-35(23-43)20-42(21-35)27-13-16-41(17-14-27)24(2)3)30-18-25(19-38)7-12-31(30)44(33(36)45)50(47,48)28-10-8-26(37)9-11-28/h5-12,15,18,24,27H,4,13-14,16-17,20-23H2,1-3H3,(H,40,46)/t36-/m0/s1
InChIKeyVBDRZOCSSCWKTD-BHVANESWSA-N
MW701.83 g/mol
LogP3.67
Rot. Bonds8

About N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide

N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide (PubChem CID 118514149) has the molecular formula C36H40FN7O5S and a molecular weight of 701.83 g/mol. Its IUPAC name is N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
PubChem CID118514149
Molecular FormulaC36H40FN7O5S
Molecular Weight701.83 g/mol
Exact Mass701.28
IUPAC NameN-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
SMILESCCOc1ncccc1[C@@]1(NC(=O)N2CC3(C2)CN(C2CCN(C(C)C)CC2)C3)C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C36H40FN7O5S/c1-4-49-32-29(6-5-15-39-32)36(40-34(46)43-22-35(23-43)20-42(21-35)27-13-16-41(17-14-27)24(2)3)30-18-25(19-38)7-12-31(30)44(33(36)45)50(47,48)28-10-8-26(37)9-11-28/h5-12,15,18,24,27H,4,13-14,16-17,20-23H2,1-3H3,(H,40,46)/t36-/m0/s1
InChIKeyVBDRZOCSSCWKTD-BHVANESWSA-N
XLogP3.67
TPSA139.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide?
The IUPAC name of N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide (CID 118514149) is N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide.
What is the SMILES notation for N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide?
The canonical SMILES for N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide is CCOc1ncccc1[C@@]1(NC(=O)N2CC3(C2)CN(C2CCN(C(C)C)CC2)C3)C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C#N)cc21.
What is the InChIKey of N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide?
The InChIKey is VBDRZOCSSCWKTD-BHVANESWSA-N. The full InChI is InChI=1S/C36H40FN7O5S/c1-4-49-32-29(6-5-15-39-32)36(40-34(46)43-22-35(23-43)20-42(21-35)27-13-16-41(17-14-27)24(2)3)30-18-25(19-38)7-12-31(30)44(33(36)45)50(47,48)28-10-8-26(37)9-11-28/h5-12,15,18,24,27H,4,13-14,16-17,20-23H2,1-3H3,(H,40,46)/t36-/m0/s1.
What are the key properties of N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide?
N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide has a molecular weight of 701.83 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 118514149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).