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

C25H23F4N3O5 — CID 66813924

IUPACN-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
SMILESCOc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cc1F
InChIInChI=1S/C25H23F4N3O5/c1-34-24-20(26)9-16(12-31-24)18-3-2-4-21-19(18)10-17(13-37-21)32-23(33)15-5-6-22(30-11-15)36-8-7-35-14-25(27,28)29/h2-6,9,11-12,17H,7-8,10,13-14H2,1H3,(H,32,33)/t17-/m0/s1
InChIKeyPQBMHHNDXVEWQM-KRWDZBQOSA-N
MW521.47 g/mol
LogP3.98
Rot. Bonds9

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

N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide (PubChem CID 66813924) has the molecular formula C25H23F4N3O5 and a molecular weight of 521.47 g/mol. Its IUPAC name is N-[(3S)-5-(5-fluoro-6-methoxy-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-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
PubChem CID66813924
Molecular FormulaC25H23F4N3O5
Molecular Weight521.47 g/mol
Exact Mass521.16
IUPAC NameN-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
SMILESCOc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cc1F
InChIInChI=1S/C25H23F4N3O5/c1-34-24-20(26)9-16(12-31-24)18-3-2-4-21-19(18)10-17(13-37-21)32-23(33)15-5-6-22(30-11-15)36-8-7-35-14-25(27,28)29/h2-6,9,11-12,17H,7-8,10,13-14H2,1H3,(H,32,33)/t17-/m0/s1
InChIKeyPQBMHHNDXVEWQM-KRWDZBQOSA-N
XLogP3.98
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
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-(5-fluoro-6-methoxy-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-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide (CID 66813924) is N-[(3S)-5-(5-fluoro-6-methoxy-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-(5-fluoro-6-methoxy-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-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide is COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cc1F.
What is the InChIKey of N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
The InChIKey is PQBMHHNDXVEWQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23F4N3O5/c1-34-24-20(26)9-16(12-31-24)18-3-2-4-21-19(18)10-17(13-37-21)32-23(33)15-5-6-22(30-11-15)36-8-7-35-14-25(27,28)29/h2-6,9,11-12,17H,7-8,10,13-14H2,1H3,(H,32,33)/t17-/m0/s1.
What are the key properties of N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide has a molecular weight of 521.47 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 66813924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).