(1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide

C29H33F2N3O4S — CID 135332774

IUPAC(1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(Cc2ccc(OC(F)F)nc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C29H33F2N3O4S/c1-4-39(36,37)24-9-5-20(6-10-24)16-33-28(35)23-8-11-25-22(15-23)13-14-34(27(25)19(2)3)18-21-7-12-26(32-17-21)38-29(30)31/h5-12,15,17,19,27,29H,4,13-14,16,18H2,1-3H3,(H,33,35)/t27-/m0/s1
InChIKeyRSCVLOURROCDJS-MHZLTWQESA-N
MW557.66 g/mol
LogP5.16
Rot. Bonds10

About (1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide

(1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 135332774) has the molecular formula C29H33F2N3O4S and a molecular weight of 557.66 g/mol. Its IUPAC name is (1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name(1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID135332774
Molecular FormulaC29H33F2N3O4S
Molecular Weight557.66 g/mol
Exact Mass557.22
IUPAC Name(1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(Cc2ccc(OC(F)F)nc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C29H33F2N3O4S/c1-4-39(36,37)24-9-5-20(6-10-24)16-33-28(35)23-8-11-25-22(15-23)13-14-34(27(25)19(2)3)18-21-7-12-26(32-17-21)38-29(30)31/h5-12,15,17,19,27,29H,4,13-14,16,18H2,1-3H3,(H,33,35)/t27-/m0/s1
InChIKeyRSCVLOURROCDJS-MHZLTWQESA-N
XLogP5.16
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of (1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 135332774) is (1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for (1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for (1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(Cc2ccc(OC(F)F)nc2)[C@H]3C(C)C)cc1.
What is the InChIKey of (1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is RSCVLOURROCDJS-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33F2N3O4S/c1-4-39(36,37)24-9-5-20(6-10-24)16-33-28(35)23-8-11-25-22(15-23)13-14-34(27(25)19(2)3)18-21-7-12-26(32-17-21)38-29(30)31/h5-12,15,17,19,27,29H,4,13-14,16,18H2,1-3H3,(H,33,35)/t27-/m0/s1.
What are the key properties of (1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
(1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 135332774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).