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

C25H24F3N3O5 — CID 66813870

IUPACN-[(3S)-5-[6-(hydroxymethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCCOCC(F)(F)F)nc1
InChIInChI=1S/C25H24F3N3O5/c26-25(27,28)15-34-8-9-35-23-7-5-17(12-30-23)24(33)31-19-10-21-20(2-1-3-22(21)36-14-19)16-4-6-18(13-32)29-11-16/h1-7,11-12,19,32H,8-10,13-15H2,(H,31,33)/t19-/m0/s1
InChIKeyKEOOQQCPBYZSRM-IBGZPJMESA-N
MW503.48 g/mol
LogP3.33
Rot. Bonds9

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

N-[(3S)-5-[6-(hydroxymethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide (PubChem CID 66813870) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is N-[(3S)-5-[6-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
PubChem CID66813870
Molecular FormulaC25H24F3N3O5
Molecular Weight503.48 g/mol
Exact Mass503.17
IUPAC NameN-[(3S)-5-[6-(hydroxymethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCCOCC(F)(F)F)nc1
InChIInChI=1S/C25H24F3N3O5/c26-25(27,28)15-34-8-9-35-23-7-5-17(12-30-23)24(33)31-19-10-21-20(2-1-3-22(21)36-14-19)16-4-6-18(13-32)29-11-16/h1-7,11-12,19,32H,8-10,13-15H2,(H,31,33)/t19-/m0/s1
InChIKeyKEOOQQCPBYZSRM-IBGZPJMESA-N
XLogP3.33
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide (CID 66813870) is N-[(3S)-5-[6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide is O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCCOCC(F)(F)F)nc1.
What is the InChIKey of N-[(3S)-5-[6-(hydroxymethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
The InChIKey is KEOOQQCPBYZSRM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24F3N3O5/c26-25(27,28)15-34-8-9-35-23-7-5-17(12-30-23)24(33)31-19-10-21-20(2-1-3-22(21)36-14-19)16-4-6-18(13-32)29-11-16/h1-7,11-12,19,32H,8-10,13-15H2,(H,31,33)/t19-/m0/s1.
What are the key properties of N-[(3S)-5-[6-(hydroxymethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
N-[(3S)-5-[6-(hydroxymethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide has a molecular weight of 503.48 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[6-(hydroxymethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 66813870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).