(2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane

C23H27FN6O2S — CID 135121237

IUPAC(2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)c2ccccc2F)c2ccnc(C3CCNN3)c2n1
InChIInChI=1S/C23H27FN6O2S/c1-15-14-32-12-11-30(15)21-13-19(29-33(2,31)20-6-4-3-5-17(20)24)16-7-9-25-23(22(16)27-21)18-8-10-26-28-18/h3-7,9,13,15,18,26,28H,8,10-12,14H2,1-2H3/t15-,18?,33?/m1/s1
InChIKeyXSRRJTFVUJEOKK-CVHLKZNKSA-N
MW470.57 g/mol
LogP3.32
Rot. Bonds4

About (2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane

(2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane (PubChem CID 135121237) has the molecular formula C23H27FN6O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is (2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane.

Molecular Properties

Compound Name(2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane
PubChem CID135121237
Molecular FormulaC23H27FN6O2S
Molecular Weight470.57 g/mol
Exact Mass470.19
IUPAC Name(2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)c2ccccc2F)c2ccnc(C3CCNN3)c2n1
InChIInChI=1S/C23H27FN6O2S/c1-15-14-32-12-11-30(15)21-13-19(29-33(2,31)20-6-4-3-5-17(20)24)16-7-9-25-23(22(16)27-21)18-8-10-26-28-18/h3-7,9,13,15,18,26,28H,8,10-12,14H2,1-2H3/t15-,18?,33?/m1/s1
InChIKeyXSRRJTFVUJEOKK-CVHLKZNKSA-N
XLogP3.32
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
The IUPAC name of (2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane (CID 135121237) is (2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane.
What is the SMILES notation for (2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
The canonical SMILES for (2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(=O)c2ccccc2F)c2ccnc(C3CCNN3)c2n1.
What is the InChIKey of (2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
The InChIKey is XSRRJTFVUJEOKK-CVHLKZNKSA-N. The full InChI is InChI=1S/C23H27FN6O2S/c1-15-14-32-12-11-30(15)21-13-19(29-33(2,31)20-6-4-3-5-17(20)24)16-7-9-25-23(22(16)27-21)18-8-10-26-28-18/h3-7,9,13,15,18,26,28H,8,10-12,14H2,1-2H3/t15-,18?,33?/m1/s1.
What are the key properties of (2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
(2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane has a molecular weight of 470.57 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-methyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-pyrazolidin-3-yl-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane is sourced from PubChem (CID 135121237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).