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

C22H19F3N4O4 — CID 70688785

IUPACN-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCOC1=NC=C(N=C1)C2=C3C[C@@H](COC3=CC=C2)NC(=O)C4=CN=C(C=C4)OCC(F)(F)F
InChIInChI=1S/C22H19F3N4O4/c1-31-20-10-26-17(9-28-20)15-3-2-4-18-16(15)7-14(11-32-18)29-21(30)13-5-6-19(27-8-13)33-12-22(23,24)25/h2-6,8-10,14H,7,11-12H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyXIEZGHCOLVZNLM-AWEZNQCLSA-N
MW460.40 g/mol
LogP3.10
Rot. Bonds6

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

N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 70688785) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID70688785
Molecular FormulaC22H19F3N4O4
Molecular Weight460.40 g/mol
Exact Mass460.14
IUPAC NameN-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCOC1=NC=C(N=C1)C2=C3C[C@@H](COC3=CC=C2)NC(=O)C4=CN=C(C=C4)OCC(F)(F)F
InChIInChI=1S/C22H19F3N4O4/c1-31-20-10-26-17(9-28-20)15-3-2-4-18-16(15)7-14(11-32-18)29-21(30)13-5-6-19(27-8-13)33-12-22(23,24)25/h2-6,8-10,14H,7,11-12H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyXIEZGHCOLVZNLM-AWEZNQCLSA-N
XLogP3.10
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity656

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 56945146
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5-{(1S)-2-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}isoquinoline-1-carboxylic acid methylamide
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n-[(3s)-5-Pyridin-4-yl-3,4-dihydro-2h-chromen-3-yl]-4-(trifluoromethoxy)benzamide
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N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
CID 66551245
N-[(3S)-5-[6-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813470
N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813557
N-[(3S)-5-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 66813671
N-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 66813839
N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813859
N-[(3S)-5-[6-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
CID 66813870
N-[(3S)-5-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813914

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 70688785) is N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is COC1=NC=C(N=C1)C2=C3C[C@@H](COC3=CC=C2)NC(=O)C4=CN=C(C=C4)OCC(F)(F)F.
What is the InChIKey of N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is XIEZGHCOLVZNLM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-31-20-10-26-17(9-28-20)15-3-2-4-18-16(15)7-14(11-32-18)29-21(30)13-5-6-19(27-8-13)33-12-22(23,24)25/h2-6,8-10,14H,7,11-12H2,1H3,(H,29,30)/t14-/m0/s1.
What are the key properties of N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 460.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(5-methoxypyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 70688785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).