N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

C21H18F5N7O5 — CID 154642322

IUPACN-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cnc(OC)c3C#N)cc2F)c1=O
InChIInChI=1S/C21H18F5N7O5/c1-4-32-14(8-34)31-33(20(32)36)16-12(22)5-10(19(30-16)38-9(2)21(24,25)26)17(35)29-15-11(6-27)18(37-3)28-7-13(15)23/h5,7,9,34H,4,8H2,1-3H3,(H,28,29,35)/t9-/m0/s1
InChIKeyBDDXTWTVIJUYBO-VIFPVBQESA-N
MW543.41 g/mol
LogP2.08
Rot. Bonds8

About N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642322) has the molecular formula C21H18F5N7O5 and a molecular weight of 543.41 g/mol. Its IUPAC name is N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
PubChem CID154642322
Molecular FormulaC21H18F5N7O5
Molecular Weight543.41 g/mol
Exact Mass543.13
IUPAC NameN-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cnc(OC)c3C#N)cc2F)c1=O
InChIInChI=1S/C21H18F5N7O5/c1-4-32-14(8-34)31-33(20(32)36)16-12(22)5-10(19(30-16)38-9(2)21(24,25)26)17(35)29-15-11(6-27)18(37-3)28-7-13(15)23/h5,7,9,34H,4,8H2,1-3H3,(H,28,29,35)/t9-/m0/s1
InChIKeyBDDXTWTVIJUYBO-VIFPVBQESA-N
XLogP2.08
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642322) is N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cnc(OC)c3C#N)cc2F)c1=O.
What is the InChIKey of N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is BDDXTWTVIJUYBO-VIFPVBQESA-N. The full InChI is InChI=1S/C21H18F5N7O5/c1-4-32-14(8-34)31-33(20(32)36)16-12(22)5-10(19(30-16)38-9(2)21(24,25)26)17(35)29-15-11(6-27)18(37-3)28-7-13(15)23/h5,7,9,34H,4,8H2,1-3H3,(H,28,29,35)/t9-/m0/s1.
What are the key properties of N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 543.41 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).