N-[(3S)-5-[6-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide

C26H26F3N3O5 — CID 70682458

IUPACN-[(3S)-5-[6-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
SMILESCC(O)c1ccc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cn1
InChIInChI=1S/C26H26F3N3O5/c1-16(33)22-7-5-17(12-30-22)20-3-2-4-23-21(20)11-19(14-37-23)32-25(34)18-6-8-24(31-13-18)36-10-9-35-15-26(27,28)29/h2-8,12-13,16,19,33H,9-11,14-15H2,1H3,(H,32,34)/t16?,19-/m0/s1
InChIKeyMTISEOQZAIKNFX-CVMIBEPCSA-N
MW517.50 g/mol
LogP3.89
Rot. Bonds9

About N-[(3S)-5-[6-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide

N-[(3S)-5-[6-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide (PubChem CID 70682458) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[(3S)-5-[6-(1-hydroxyethyl)-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-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
PubChem CID70682458
Molecular FormulaC26H26F3N3O5
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC NameN-[(3S)-5-[6-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
SMILESCC(O)c1ccc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cn1
InChIInChI=1S/C26H26F3N3O5/c1-16(33)22-7-5-17(12-30-22)20-3-2-4-23-21(20)11-19(14-37-23)32-25(34)18-6-8-24(31-13-18)36-10-9-35-15-26(27,28)29/h2-8,12-13,16,19,33H,9-11,14-15H2,1H3,(H,32,34)/t16?,19-/m0/s1
InChIKeyMTISEOQZAIKNFX-CVMIBEPCSA-N
XLogP3.89
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 53.89
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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide (CID 70682458) is N-[(3S)-5-[6-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide is CC(O)c1ccc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cn1.
What is the InChIKey of N-[(3S)-5-[6-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
The InChIKey is MTISEOQZAIKNFX-CVMIBEPCSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-16(33)22-7-5-17(12-30-22)20-3-2-4-23-21(20)11-19(14-37-23)32-25(34)18-6-8-24(31-13-18)36-10-9-35-15-26(27,28)29/h2-8,12-13,16,19,33H,9-11,14-15H2,1H3,(H,32,34)/t16?,19-/m0/s1.
What are the key properties of N-[(3S)-5-[6-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
N-[(3S)-5-[6-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide has a molecular weight of 517.50 g/mol, XLogP of 3.89, 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-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 70682458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).