N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C23H26F3N7O5S — CID 146199718

IUPACN-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(S(=O)(=O)CCC(F)(F)F)CC2
InChIInChI=1S/C23H26F3N7O5S/c1-14(13-34)33-21(29-30-31-33)18-4-3-5-20(27-18)28-22(35)17-10-16-12-32(8-6-15(16)11-19(17)38-2)39(36,37)9-7-23(24,25)26/h3-5,10-11,14,34H,6-9,12-13H2,1-2H3,(H,27,28,35)/t14-/m1/s1
InChIKeyCHTIRGSGXLVQPP-CQSZACIVSA-N
MW569.57 g/mol
LogP2.19
Rot. Bonds9

About N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 146199718) has the molecular formula C23H26F3N7O5S and a molecular weight of 569.57 g/mol. Its IUPAC name is N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID146199718
Molecular FormulaC23H26F3N7O5S
Molecular Weight569.57 g/mol
Exact Mass569.17
IUPAC NameN-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(S(=O)(=O)CCC(F)(F)F)CC2
InChIInChI=1S/C23H26F3N7O5S/c1-14(13-34)33-21(29-30-31-33)18-4-3-5-20(27-18)28-22(35)17-10-16-12-32(8-6-15(16)11-19(17)38-2)39(36,37)9-7-23(24,25)26/h3-5,10-11,14,34H,6-9,12-13H2,1-2H3,(H,27,28,35)/t14-/m1/s1
InChIKeyCHTIRGSGXLVQPP-CQSZACIVSA-N
XLogP2.19
TPSA152.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 146199718) is N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-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-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(S(=O)(=O)CCC(F)(F)F)CC2.
What is the InChIKey of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is CHTIRGSGXLVQPP-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F3N7O5S/c1-14(13-34)33-21(29-30-31-33)18-4-3-5-20(27-18)28-22(35)17-10-16-12-32(8-6-15(16)11-19(17)38-2)39(36,37)9-7-23(24,25)26/h3-5,10-11,14,34H,6-9,12-13H2,1-2H3,(H,27,28,35)/t14-/m1/s1.
What are the key properties of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 569.57 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 146199718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).