tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane

C33H41FN6O7S — CID 166514003

IUPACtert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane
SMILESC1COCCO1.CC(C)(C)OC(=O)N1CCC(S(=O)(=O)Cc2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIInChI=1S/C29H33FN6O5S.C4H8O2/c1-29(2,3)41-28(38)35-11-9-23(10-12-35)42(39,40)18-21-5-4-19-16-31-27(15-26(19)32-21)33-25-7-6-22(14-24(25)30)36-13-8-20(17-37)34-36;1-2-6-4-3-5-1/h4-8,13-16,23,37H,9-12,17-18H2,1-3H3,(H,31,33);1-4H2
InChIKeyZSISHYKIVFNCFT-UHFFFAOYSA-N
MW684.79 g/mol
LogP4.54
Rot. Bonds7

About tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane

tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane (PubChem CID 166514003) has the molecular formula C33H41FN6O7S and a molecular weight of 684.79 g/mol. Its IUPAC name is tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane.

Molecular Properties

Compound Nametert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane
PubChem CID166514003
Molecular FormulaC33H41FN6O7S
Molecular Weight684.79 g/mol
Exact Mass684.27
IUPAC Nametert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane
SMILESC1COCCO1.CC(C)(C)OC(=O)N1CCC(S(=O)(=O)Cc2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIInChI=1S/C29H33FN6O5S.C4H8O2/c1-29(2,3)41-28(38)35-11-9-23(10-12-35)42(39,40)18-21-5-4-19-16-31-27(15-26(19)32-21)33-25-7-6-22(14-24(25)30)36-13-8-20(17-37)34-36;1-2-6-4-3-5-1/h4-8,13-16,23,37H,9-12,17-18H2,1-3H3,(H,31,33);1-4H2
InChIKeyZSISHYKIVFNCFT-UHFFFAOYSA-N
XLogP4.54
TPSA158.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane?
The IUPAC name of tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane (CID 166514003) is tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane.
What is the SMILES notation for tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane?
The canonical SMILES for tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane is C1COCCO1.CC(C)(C)OC(=O)N1CCC(S(=O)(=O)Cc2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1.
What is the InChIKey of tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane?
The InChIKey is ZSISHYKIVFNCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O5S.C4H8O2/c1-29(2,3)41-28(38)35-11-9-23(10-12-35)42(39,40)18-21-5-4-19-16-31-27(15-26(19)32-21)33-25-7-6-22(14-24(25)30)36-13-8-20(17-37)34-36;1-2-6-4-3-5-1/h4-8,13-16,23,37H,9-12,17-18H2,1-3H3,(H,31,33);1-4H2.
What are the key properties of tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane?
tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane has a molecular weight of 684.79 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]methylsulfonyl]piperidine-1-carboxylate;1,4-dioxane is sourced from PubChem (CID 166514003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).