7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile

C25H30N8O3S — CID 146742806

IUPAC7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile
SMILESCOc1cc(-c2cc(C#N)c3c(c2Nc2n[nH]c(S(=O)(=O)N4CCC(N(C)C)CC4)n2)CCC3)ccn1
InChIInChI=1S/C25H30N8O3S/c1-32(2)18-8-11-33(12-9-18)37(34,35)25-29-24(30-31-25)28-23-20-6-4-5-19(20)17(15-26)13-21(23)16-7-10-27-22(14-16)36-3/h7,10,13-14,18H,4-6,8-9,11-12H2,1-3H3,(H2,28,29,30,31)
InChIKeyRLKMTAUWEBHEMD-UHFFFAOYSA-N
MW522.64 g/mol
LogP2.69
Rot. Bonds7

About 7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile

7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 146742806) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is 7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID146742806
Molecular FormulaC25H30N8O3S
Molecular Weight522.64 g/mol
Exact Mass522.22
IUPAC Name7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile
SMILESCOc1cc(-c2cc(C#N)c3c(c2Nc2n[nH]c(S(=O)(=O)N4CCC(N(C)C)CC4)n2)CCC3)ccn1
InChIInChI=1S/C25H30N8O3S/c1-32(2)18-8-11-33(12-9-18)37(34,35)25-29-24(30-31-25)28-23-20-6-4-5-19(20)17(15-26)13-21(23)16-7-10-27-22(14-16)36-3/h7,10,13-14,18H,4-6,8-9,11-12H2,1-3H3,(H2,28,29,30,31)
InChIKeyRLKMTAUWEBHEMD-UHFFFAOYSA-N
XLogP2.69
TPSA140.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile?
The IUPAC name of 7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile (CID 146742806) is 7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile.
What is the SMILES notation for 7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile?
The canonical SMILES for 7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile is COc1cc(-c2cc(C#N)c3c(c2Nc2n[nH]c(S(=O)(=O)N4CCC(N(C)C)CC4)n2)CCC3)ccn1.
What is the InChIKey of 7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is RLKMTAUWEBHEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c1-32(2)18-8-11-33(12-9-18)37(34,35)25-29-24(30-31-25)28-23-20-6-4-5-19(20)17(15-26)13-21(23)16-7-10-27-22(14-16)36-3/h7,10,13-14,18H,4-6,8-9,11-12H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile?
7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 522.64 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 146742806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).