N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide

C25H24F3N3O6S — CID 66813619

IUPACN-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cn1
InChIInChI=1S/C25H24F3N3O6S/c1-38(33,34)23-8-6-16(12-30-23)19-3-2-4-21-20(19)11-18(14-37-21)31-24(32)17-5-7-22(29-13-17)36-10-9-35-15-25(26,27)28/h2-8,12-13,18H,9-11,14-15H2,1H3,(H,31,32)/t18-/m0/s1
InChIKeyXXFGXQYUNCNMLN-SFHVURJKSA-N
MW551.54 g/mol
LogP3.24
Rot. Bonds9

About N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide

N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide (PubChem CID 66813619) has the molecular formula C25H24F3N3O6S and a molecular weight of 551.54 g/mol. Its IUPAC name is N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
PubChem CID66813619
Molecular FormulaC25H24F3N3O6S
Molecular Weight551.54 g/mol
Exact Mass551.13
IUPAC NameN-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cn1
InChIInChI=1S/C25H24F3N3O6S/c1-38(33,34)23-8-6-16(12-30-23)19-3-2-4-21-20(19)11-18(14-37-21)31-24(32)17-5-7-22(29-13-17)36-10-9-35-15-25(26,27)28/h2-8,12-13,18H,9-11,14-15H2,1H3,(H,31,32)/t18-/m0/s1
InChIKeyXXFGXQYUNCNMLN-SFHVURJKSA-N
XLogP3.24
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide (CID 66813619) is N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide is CS(=O)(=O)c1ccc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cn1.
What is the InChIKey of N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
The InChIKey is XXFGXQYUNCNMLN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24F3N3O6S/c1-38(33,34)23-8-6-16(12-30-23)19-3-2-4-21-20(19)11-18(14-37-21)31-24(32)17-5-7-22(29-13-17)36-10-9-35-15-25(26,27)28/h2-8,12-13,18H,9-11,14-15H2,1H3,(H,31,32)/t18-/m0/s1.
What are the key properties of N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide has a molecular weight of 551.54 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(6-methylsulfonyl-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 66813619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).