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

C29H33F2N3O4S — CID 135332697

IUPAC(1R)-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-/m1/s1
InChIKeyRSCVLOURROCDJS-HHHXNRCGSA-N
MW557.66 g/mol
LogP5.16
Rot. Bonds10

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

(1R)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 135332697) has the molecular formula C29H33F2N3O4S and a molecular weight of 557.66 g/mol. Its IUPAC name is (1R)-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(1R)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID135332697
Molecular FormulaC29H33F2N3O4S
Molecular Weight557.66 g/mol
Exact Mass557.22
IUPAC Name(1R)-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-/m1/s1
InChIKeyRSCVLOURROCDJS-HHHXNRCGSA-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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Related Compounds

N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 44475063
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 45487846
N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-5-methylsulfonylbenzamide
CID 47020507
(4-Fluoronaphthalen-1-yl)-[4-[4-[[6-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 9938654
N-(4'-Methanesulfonyl-biphenyl-4-ylmethyl)-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 57658241
N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269580
N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269613
N-[[4-(2-methoxyphenyl)-3-pyridinyl]methyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 68293958
3-(2-aminoethylsulfonyl)-N-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-5-(trifluoromethyl)benzamide
CID 68293997
N-[[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]methyl]-3-(oxetan-3-ylsulfonyl)-5-(trifluoromethyl)benzamide
CID 68294194
3-(azetidin-3-ylsulfonyl)-N-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-5-(trifluoromethyl)benzamide
CID 68294882
N-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-3-(oxetan-3-ylsulfonyl)-5-(trifluoromethyl)benzamide
CID 68294915

Frequently Asked Questions

What is the IUPAC name of (1R)-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 (1R)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 135332697) is (1R)-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 (1R)-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 (1R)-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 (1R)-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-HHHXNRCGSA-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-/m1/s1.
What are the key properties of (1R)-2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
(1R)-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 (1R)-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 135332697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).