N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide

C20H16F3N3O4 — CID 90124864

IUPACN-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)[nH]c1=O
InChIInChI=1S/C20H16F3N3O4/c1-29-16-7-5-14(25-20(16)28)19(27)26-17(18-12(22)3-2-8-24-18)11-4-6-15(30-10-21)13(23)9-11/h2-9,17H,10H2,1H3,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyAEUNIUQCTGWDSI-KRWDZBQOSA-N
MW419.36 g/mol
LogP2.88
Rot. Bonds7

About N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide

N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide (PubChem CID 90124864) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide
PubChem CID90124864
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC NameN-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)[nH]c1=O
InChIInChI=1S/C20H16F3N3O4/c1-29-16-7-5-14(25-20(16)28)19(27)26-17(18-12(22)3-2-8-24-18)11-4-6-15(30-10-21)13(23)9-11/h2-9,17H,10H2,1H3,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyAEUNIUQCTGWDSI-KRWDZBQOSA-N
XLogP2.88
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide?
The IUPAC name of N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide (CID 90124864) is N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide.
What is the SMILES notation for N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide?
The canonical SMILES for N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide is COc1ccc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)[nH]c1=O.
What is the InChIKey of N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide?
The InChIKey is AEUNIUQCTGWDSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-29-16-7-5-14(25-20(16)28)19(27)26-17(18-12(22)3-2-8-24-18)11-4-6-15(30-10-21)13(23)9-11/h2-9,17H,10H2,1H3,(H,25,28)(H,26,27)/t17-/m0/s1.
What are the key properties of N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide?
N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide has a molecular weight of 419.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 90124864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).