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

C23H20F3N3O4 — CID 70684544

IUPACN-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)13-33-21-5-4-15(10-28-21)22(31)29-17-9-19-18(2-1-3-20(19)32-12-17)14-6-7-27-16(8-14)11-30/h1-8,10,17,30H,9,11-13H2,(H,29,31)/t17-/m0/s1
InChIKeyDEYZGKXTVSBRIY-KRWDZBQOSA-N
MW459.42 g/mol
LogP3.31
Rot. Bonds6

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

N-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 70684544) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID70684544
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC NameN-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)13-33-21-5-4-15(10-28-21)22(31)29-17-9-19-18(2-1-3-20(19)32-12-17)14-6-7-27-16(8-14)11-30/h1-8,10,17,30H,9,11-13H2,(H,29,31)/t17-/m0/s1
InChIKeyDEYZGKXTVSBRIY-KRWDZBQOSA-N
XLogP3.31
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 70684544) is N-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is O=C(N[C@@H]1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is DEYZGKXTVSBRIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c24-23(25,26)13-33-21-5-4-15(10-28-21)22(31)29-17-9-19-18(2-1-3-20(19)32-12-17)14-6-7-27-16(8-14)11-30/h1-8,10,17,30H,9,11-13H2,(H,29,31)/t17-/m0/s1.
What are the key properties of N-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 459.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[2-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 70684544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).