(2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

C21H20FN7O3 — CID 126700827

IUPAC(2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1cnc(-c4ncn[nH]4)c(F)c1)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H20FN7O3/c1-11(19(23)30)32-13-7-15-18-16(8-13)31-5-3-2-4-29(18)21(27-15)12-6-14(22)17(24-9-12)20-25-10-26-28-20/h6-11H,2-5H2,1H3,(H2,23,30)(H,25,26,28)/t11-/m0/s1
InChIKeySSCTZFIUWDNCSX-NSHDSACASA-N
MW437.44 g/mol
LogP2.45
Rot. Bonds5

About (2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

(2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (PubChem CID 126700827) has the molecular formula C21H20FN7O3 and a molecular weight of 437.44 g/mol. Its IUPAC name is (2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
PubChem CID126700827
Molecular FormulaC21H20FN7O3
Molecular Weight437.44 g/mol
Exact Mass437.16
IUPAC Name(2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1cnc(-c4ncn[nH]4)c(F)c1)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H20FN7O3/c1-11(19(23)30)32-13-7-15-18-16(8-13)31-5-3-2-4-29(18)21(27-15)12-6-14(22)17(24-9-12)20-25-10-26-28-20/h6-11H,2-5H2,1H3,(H2,23,30)(H,25,26,28)/t11-/m0/s1
InChIKeySSCTZFIUWDNCSX-NSHDSACASA-N
XLogP2.45
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The IUPAC name of (2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (CID 126700827) is (2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.
What is the SMILES notation for (2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The canonical SMILES for (2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is C[C@H](Oc1cc2c3c(c1)nc(-c1cnc(-c4ncn[nH]4)c(F)c1)n3CCCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The InChIKey is SSCTZFIUWDNCSX-NSHDSACASA-N. The full InChI is InChI=1S/C21H20FN7O3/c1-11(19(23)30)32-13-7-15-18-16(8-13)31-5-3-2-4-29(18)21(27-15)12-6-14(22)17(24-9-12)20-25-10-26-28-20/h6-11H,2-5H2,1H3,(H2,23,30)(H,25,26,28)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
(2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide has a molecular weight of 437.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5-fluoro-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is sourced from PubChem (CID 126700827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).