N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C24H27F3N6O5S — CID 142483513

IUPACN-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3[C@H](C)CO)n1)CN(S(=O)(=O)CCC(F)(F)F)CC2
InChIInChI=1S/C24H27F3N6O5S/c1-15(13-34)33-14-28-31-22(33)19-4-3-5-21(29-19)30-23(35)18-10-17-12-32(8-6-16(17)11-20(18)38-2)39(36,37)9-7-24(25,26)27/h3-5,10-11,14-15,34H,6-9,12-13H2,1-2H3,(H,29,30,35)/t15-/m1/s1
InChIKeyJVYFCCXMPUSSTH-OAHLLOKOSA-N
MW568.58 g/mol
LogP2.79
Rot. Bonds9

About N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 142483513) has the molecular formula C24H27F3N6O5S and a molecular weight of 568.58 g/mol. Its IUPAC name is N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID142483513
Molecular FormulaC24H27F3N6O5S
Molecular Weight568.58 g/mol
Exact Mass568.17
IUPAC NameN-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3[C@H](C)CO)n1)CN(S(=O)(=O)CCC(F)(F)F)CC2
InChIInChI=1S/C24H27F3N6O5S/c1-15(13-34)33-14-28-31-22(33)19-4-3-5-21(29-19)30-23(35)18-10-17-12-32(8-6-16(17)11-20(18)38-2)39(36,37)9-7-24(25,26)27/h3-5,10-11,14-15,34H,6-9,12-13H2,1-2H3,(H,29,30,35)/t15-/m1/s1
InChIKeyJVYFCCXMPUSSTH-OAHLLOKOSA-N
XLogP2.79
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Related Compounds

4-methoxy-6-methyl-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 145994100
US11168095, Example 107
CID 142411960
US11345699, Example 8
CID 142483729
US11345699, Example 18
CID 142483738
US11345699, Example 86
CID 142483938
US11345699, Example 54
CID 145751448
US11345699, Example 22
CID 145751454
US11345699, Example 29
CID 145751526
US11345699, Example 79
CID 145751529
US11345699, Example 33
CID 146199693
US11345699, Example 34
CID 146199706
US11345699, Example 87
CID 146199718

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 142483513) is N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3[C@H](C)CO)n1)CN(S(=O)(=O)CCC(F)(F)F)CC2.
What is the InChIKey of N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is JVYFCCXMPUSSTH-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27F3N6O5S/c1-15(13-34)33-14-28-31-22(33)19-4-3-5-21(29-19)30-23(35)18-10-17-12-32(8-6-16(17)11-20(18)38-2)39(36,37)9-7-24(25,26)27/h3-5,10-11,14-15,34H,6-9,12-13H2,1-2H3,(H,29,30,35)/t15-/m1/s1.
What are the key properties of N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 568.58 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 142483513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).