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

C29H33F2N3O2S — CID 145315120

IUPAC2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)CCN(Cc2ccc(OC(F)F)nc2)C3C(C)C)cc1
InChIInChI=1S/C29H33F2N3O2S/c1-4-37-24-9-5-20(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)36-29(30)31/h5-12,15,17,19,27,29H,4,13-14,16,18H2,1-3H3,(H,33,35)
InChIKeyVIOQMRAFFCQVOE-UHFFFAOYSA-N
MW525.67 g/mol
LogP6.48
Rot. Bonds10

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

2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 145315120) has the molecular formula C29H33F2N3O2S and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID145315120
Molecular FormulaC29H33F2N3O2S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)CCN(Cc2ccc(OC(F)F)nc2)C3C(C)C)cc1
InChIInChI=1S/C29H33F2N3O2S/c1-4-37-24-9-5-20(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)36-29(30)31/h5-12,15,17,19,27,29H,4,13-14,16,18H2,1-3H3,(H,33,35)
InChIKeyVIOQMRAFFCQVOE-UHFFFAOYSA-N
XLogP6.48
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 145315120) is 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide is CCSc1ccc(CNC(=O)c2ccc3c(c2)CCN(Cc2ccc(OC(F)F)nc2)C3C(C)C)cc1.
What is the InChIKey of 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is VIOQMRAFFCQVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O2S/c1-4-37-24-9-5-20(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)36-29(30)31/h5-12,15,17,19,27,29H,4,13-14,16,18H2,1-3H3,(H,33,35).
What are the key properties of 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 145315120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).