(4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H28F3N5O4S — CID 145315116

IUPAC(4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)Cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C26H28F3N5O4S/c1-3-16-13-34(25-31-10-19(11-32-25)26(27,28)29)14-18-9-17(5-7-21(16)18)24(36)33-23(15-35)22-8-6-20(12-30-22)39(37,38)4-2/h5-12,16,23,35H,3-4,13-15H2,1-2H3,(H,33,36)/t16-,23+/m1/s1
InChIKeyCLDTZFVVMPBAMV-MWTRTKDXSA-N
MW563.60 g/mol
LogP3.66
Rot. Bonds8

About (4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

(4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 145315116) has the molecular formula C26H28F3N5O4S and a molecular weight of 563.60 g/mol. Its IUPAC name is (4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name(4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID145315116
Molecular FormulaC26H28F3N5O4S
Molecular Weight563.60 g/mol
Exact Mass563.18
IUPAC Name(4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)Cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C26H28F3N5O4S/c1-3-16-13-34(25-31-10-19(11-32-25)26(27,28)29)14-18-9-17(5-7-21(16)18)24(36)33-23(15-35)22-8-6-20(12-30-22)39(37,38)4-2/h5-12,16,23,35H,3-4,13-15H2,1-2H3,(H,33,36)/t16-,23+/m1/s1
InChIKeyCLDTZFVVMPBAMV-MWTRTKDXSA-N
XLogP3.66
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of (4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 145315116) is (4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for (4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for (4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)Cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.
What is the InChIKey of (4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is CLDTZFVVMPBAMV-MWTRTKDXSA-N. The full InChI is InChI=1S/C26H28F3N5O4S/c1-3-16-13-34(25-31-10-19(11-32-25)26(27,28)29)14-18-9-17(5-7-21(16)18)24(36)33-23(15-35)22-8-6-20(12-30-22)39(37,38)4-2/h5-12,16,23,35H,3-4,13-15H2,1-2H3,(H,33,36)/t16-,23+/m1/s1.
What are the key properties of (4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
(4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 145315116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).