N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide

C21H14F4N4O5 — CID 73053990

IUPACN-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide
SMILESO=C(N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C21H14F4N4O5/c22-14-10-12(3-6-16(14)34-21(23,24)25)20(7-9-33-17-2-1-8-26-18(17)20)28-19(30)15-5-4-13(11-27-15)29(31)32/h1-6,8,10-11H,7,9H2,(H,28,30)/t20-/m0/s1
InChIKeyZPEVYACNQWYLKR-FQEVSTJZSA-N
MW478.36 g/mol
LogP3.88
Rot. Bonds5

About N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide

N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide (PubChem CID 73053990) has the molecular formula C21H14F4N4O5 and a molecular weight of 478.36 g/mol. Its IUPAC name is N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide
PubChem CID73053990
Molecular FormulaC21H14F4N4O5
Molecular Weight478.36 g/mol
Exact Mass478.09
IUPAC NameN-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide
SMILESO=C(N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C21H14F4N4O5/c22-14-10-12(3-6-16(14)34-21(23,24)25)20(7-9-33-17-2-1-8-26-18(17)20)28-19(30)15-5-4-13(11-27-15)29(31)32/h1-6,8,10-11H,7,9H2,(H,28,30)/t20-/m0/s1
InChIKeyZPEVYACNQWYLKR-FQEVSTJZSA-N
XLogP3.88
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide?
The IUPAC name of N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide (CID 73053990) is N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide.
What is the SMILES notation for N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide?
The canonical SMILES for N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide is O=C(N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide?
The InChIKey is ZPEVYACNQWYLKR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H14F4N4O5/c22-14-10-12(3-6-16(14)34-21(23,24)25)20(7-9-33-17-2-1-8-26-18(17)20)28-19(30)15-5-4-13(11-27-15)29(31)32/h1-6,8,10-11H,7,9H2,(H,28,30)/t20-/m0/s1.
What are the key properties of N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide?
N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide has a molecular weight of 478.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 73053990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).